#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003042.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003042 loop_ _publ_author_name 'Fukushima, S.' 'Ito, Y.' 'Hosomi, H.' 'Ohba, S.' _publ_section_title ; Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 895 _journal_page_last 906 _journal_paper_doi 10.1107/S0108768198005515 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C26 H36 O1' _chemical_formula_sum 'C26 H36 O' _chemical_formula_weight 364.57 _chemical_name_systematic ; 4'-tert-butyl-2,4,6-triisopropylbenzophenone ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source 'International Tables Vol.IV(1974)' _cell_angle_alpha 90.00 _cell_angle_beta 113.730(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.033(2) _cell_length_b 22.856(2) _cell_length_c 11.2270(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 10 _cell_volume 2356.8(6) _computing_cell_refinement ; AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993) ; _computing_data_collection ' AFC/MSC Diffractometer Control System' _computing_data_reduction 'local programs' _computing_molecular_graphics CRYSTAN-GM _computing_publication_material CRYSTAN-GM _computing_structure_refinement CRYSTAN-GM _computing_structure_solution ' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)' _diffrn_measurement_device_type 'Rigaku AFC-5' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.016 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3539 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% 2.0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.060 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.027 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.21 _refine_diff_density_min -0.23 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_obs 1.33 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_number_parameters 244 _refine_ls_number_reflns 1748 _refine_ls_R_factor_obs 0.081 _refine_ls_shift/esd_max 0.02 _refine_ls_shift/esd_mean 0.0015 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w=1/[\s ^2^(F) + 0.0009F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.075 _reflns_number_observed 1748 _reflns_number_total 3291 _reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' _cod_data_source_file oa0012.cif _cod_data_source_block VI _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 27 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21/n ' _cod_original_formula_sum 'C26 H36 O1' _cod_database_code 2003042 _cod_database_fobs_code 2003042 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,+Y+0.5,-Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.062(2) 0.104(3) 0.062(2) 0.021(2) 0.015(2) -0.013(2) C2 0.044(3) 0.055(4) 0.057(3) 0.002(3) 0.024(2) -0.003(3) C3 0.061(3) 0.054(3) 0.061(3) 0.001(3) 0.032(3) 0.001(3) C4 0.048(3) 0.058(4) 0.058(3) 0.013(3) 0.025(3) 0.005(3) C5 0.044(3) 0.064(4) 0.081(4) 0.006(3) 0.029(3) 0.009(3) C6 0.052(3) 0.052(3) 0.072(3) 0.002(3) 0.023(3) 0.005(3) C7 0.047(3) 0.048(3) 0.058(3) 0.009(3) 0.023(2) -0.002(2) C8 0.050(3) 0.055(3) 0.060(3) -0.007(3) 0.022(3) -0.004(3) C9 0.038(3) 0.049(3) 0.058(3) 0.002(2) 0.018(2) 0.000(3) C10 0.059(3) 0.073(4) 0.069(4) 0.006(3) 0.025(3) -0.003(3) C11 0.056(3) 0.086(4) 0.085(4) 0.007(3) 0.033(3) -0.007(3) C12 0.066(4) 0.060(4) 0.083(4) -0.003(3) 0.047(3) -0.007(3) C13 0.074(4) 0.075(4) 0.063(4) 0.004(3) 0.025(3) -0.007(3) C14 0.060(3) 0.062(3) 0.067(4) 0.008(3) 0.020(3) -0.007(3) C15 0.060(3) 0.061(4) 0.082(4) -0.003(3) 0.041(3) 0.002(3) C16 0.101(5) 0.107(5) 0.108(5) -0.038(4) 0.056(4) -0.015(4) C17 0.088(4) 0.157(6) 0.093(4) -0.022(4) 0.053(4) 0.021(4) C18 0.052(3) 0.070(4) 0.076(4) 0.009(3) 0.028(3) -0.001(3) C19 0.065(4) 0.117(5) 0.093(4) 0.022(4) 0.012(3) -0.013(4) C20 0.076(4) 0.183(7) 0.106(5) 0.047(5) 0.026(4) -0.047(5) C21 0.060(4) 0.058(4) 0.126(5) -0.003(3) 0.024(4) 0.027(4) C22 0.250(10) 0.090(10) 0.160(10) -0.010(10) 0.090(10) 0.060(10) C23 0.111(5) 0.062(4) 0.218(8) -0.006(4) 0.047(5) -0.004(5) C24 0.099(5) 0.092(5) 0.108(5) 0.000(4) 0.072(4) -0.022(4) C25 0.132(7) 0.53(2) 0.188(9) -0.031(10) 0.060(7) -0.264(12) C26 0.280(10) 0.150(10) 0.220(10) -0.050(10) 0.220(10) -0.050(10) C27 0.360(10) 0.120(10) 0.220(10) 0.070(10) 0.220(10) -0.010(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy O1 0.2501(3) 0.1416(2) 1.1340(3) 0.088(2) Uani 1.000 C2 0.0125(5) 0.2333(2) 0.9319(4) 0.059(2) Uani 1.000 C3 -0.1220(5) 0.2618(2) 0.8930(4) 0.066(2) Uani 1.000 C4 -0.2414(5) 0.2345(2) 0.8996(4) 0.060(2) Uani 1.000 C5 -0.2255(5) 0.1783(2) 0.9465(5) 0.069(2) Uani 1.000 C6 -0.0937(5) 0.1482(2) 0.9888(4) 0.065(2) Uani 1.000 C7 0.0240(5) 0.1763(2) 0.9785(4) 0.059(2) Uani 1.000 C8 0.1691(5) 0.1453(2) 1.0197(5) 0.063(2) Uani 1.000 C9 0.2069(5) 0.1172(2) 0.9175(4) 0.055(2) Uani 1.000 C10 0.3421(5) 0.0923(2) 0.9520(5) 0.076(3) Uani 1.000 C11 0.3782(5) 0.0652(2) 0.8591(6) 0.087(3) Uani 1.000 C12 0.2814(6) 0.0606(2) 0.7299(5) 0.081(3) Uani 1.000 C13 0.1455(6) 0.0854(2) 0.6978(5) 0.082(3) Uani 1.000 C14 0.1066(5) 0.1131(2) 0.7891(5) 0.073(2) Uani 1.000 C15 0.1426(5) 0.2657(2) 0.9247(5) 0.076(3) Uani 1.000 C16 0.2005(6) 0.3123(3) 1.0318(6) 0.124(3) Uani 1.000 C17 0.1068(6) 0.2944(3) 0.7944(6) 0.118(3) Uani 1.000 C18 -0.3862(5) 0.2667(2) 0.8562(5) 0.075(2) Uani 1.000 C19 -0.5148(6) 0.2323(3) 0.7631(5) 0.106(3) Uani 1.000 C20 -0.4151(6) 0.2864(3) 0.9707(6) 0.148(4) Uani 1.000 C21 -0.0818(6) 0.0854(2) 1.0359(7) 0.084(3) Uani 1.000 C22 -0.1140(10) 0.0811(3) 1.1552(8) 0.176(6) Uani 1.000 C23 -0.1794(7) 0.0448(3) 0.9333(8) 0.153(5) Uani 1.000 C24 0.3232(7) 0.0316(3) 0.6276(6) 0.120(3) Uani 1.000 C25 0.2020(10) 0.0156(6) 0.5103(9) 0.387(9) Uani 1.000 C26 0.4260(10) 0.0709(3) 0.5989(8) 0.267(6) Uani 1.000 C27 0.4080(10) -0.0244(4) 0.6838(9) 0.275(7) Uani 1.000 H3 -0.13100 0.30140 0.86200 0.10 Uiso 1.000 H5 -0.30740 0.15900 0.95280 0.10 Uiso 1.000 H10 0.41030 0.09550 1.04100 0.10 Uiso 1.000 H11 0.47190 0.04690 0.88580 0.10 Uiso 1.000 H13 0.07700 0.08280 0.60880 0.10 Uiso 1.000 H14 0.01170 0.12990 0.76600 0.10 Uiso 1.000 H15 0.21830 0.23760 0.93740 0.15 Uiso 1.000 H16A 0.28380 0.33160 1.02810 0.15 Uiso 1.000 H16B 0.22690 0.29400 1.11520 0.15 Uiso 1.000 H16C 0.12470 0.34030 1.01910 0.15 Uiso 1.000 H17A 0.19010 0.31370 0.79080 0.15 Uiso 1.000 H17B 0.03110 0.32260 0.78070 0.15 Uiso 1.000 H17C 0.07220 0.26530 0.72720 0.15 Uiso 1.000 H18 -0.37910 0.30240 0.81420 0.15 Uiso 1.000 H19A -0.60540 0.25290 0.73700 0.15 Uiso 1.000 H19B -0.52190 0.19650 0.80510 0.15 Uiso 1.000 H19C -0.49800 0.22310 0.68680 0.15 Uiso 1.000 H20A -0.50580 0.30710 0.94460 0.15 Uiso 1.000 H20B -0.33740 0.31120 1.02570 0.15 Uiso 1.000 H20C -0.41850 0.25210 1.01860 0.15 Uiso 1.000 H21 0.01680 0.07240 1.06080 0.15 Uiso 1.000 H22A -0.10380 0.04170 1.18710 0.15 Uiso 1.000 H22B -0.21270 0.09400 1.13030 0.15 Uiso 1.000 H22C -0.05030 0.10660 1.22170 0.15 Uiso 1.000 H23A -0.16910 0.00540 0.96510 0.15 Uiso 1.000 H23B -0.15130 0.04710 0.86110 0.15 Uiso 1.000 H23C -0.27880 0.05720 0.90510 0.15 Uiso 1.000 H25A 0.22640 -0.00350 0.44550 0.25 Uiso 1.000 H25B 0.14980 0.05080 0.47320 0.25 Uiso 1.000 H25C 0.14000 -0.01000 0.53290 0.25 Uiso 1.000 H26A 0.44990 0.05190 0.53410 0.25 Uiso 1.000 H26B 0.51130 0.07690 0.67710 0.25 Uiso 1.000 H26C 0.38050 0.10810 0.56760 0.25 Uiso 1.000 H27A 0.43220 -0.04350 0.61890 0.25 Uiso 1.000 H27B 0.35040 -0.05020 0.71140 0.25 Uiso 1.000 H27C 0.49550 -0.01460 0.75740 0.25 Uiso 1.000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C3 C2 C7 118.5(5) yes C3 C2 C15 119.6(5) yes C7 C2 C15 122.0(4) yes C2 C3 C4 121.4(5) yes C3 C4 C5 118.3(5) yes C3 C4 C18 120.1(5) yes C5 C4 C18 121.6(5) yes C4 C5 C6 122.7(5) yes C5 C6 C7 117.7(5) yes C5 C6 C21 121.1(5) yes C7 C6 C21 121.1(5) yes C2 C7 C6 121.3(5) yes C2 C7 C8 118.5(4) yes C6 C7 C8 120.2(5) yes O1 C8 C7 120.5(5) yes O1 C8 C9 120.9(5) yes C7 C8 C9 118.5(5) yes C8 C9 C10 119.3(5) yes C8 C9 C14 121.7(5) yes C10 C9 C14 119.0(5) yes C9 C10 C11 120.1(5) yes C10 C11 C12 122.5(5) yes C11 C12 C13 116.3(5) yes C11 C12 C24 122.1(5) yes C13 C12 C24 121.5(5) yes C12 C13 C14 122.3(5) yes C9 C14 C13 119.7(5) yes C2 C15 C16 110.9(5) yes C2 C15 C17 112.7(5) yes C16 C15 C17 109(5) yes C4 C18 C19 114.1(5) yes C4 C18 C20 111.1(5) yes C19 C18 C20 110.1(5) yes C6 C21 C22 110.9(5) yes C6 C21 C23 112.5(6) yes C22 C21 C23 109.7(6) yes C12 C24 C25 114.5(6) yes C12 C24 C26 108.8(6) yes C12 C24 C27 109.3(6) yes C25 C24 C26 110.9(7) yes C25 C24 C27 106.9(8) yes C26 C24 C27 106.1(7) yes C2 C3 H3 119.3 no C4 C3 H3 119.3 no C4 C5 H5 119.2 no C6 C5 H5 118.1 no C9 C10 H10 118.1 no C11 C10 H10 121.8 no C10 C11 H11 118.8 no C12 C11 H11 118.6 no C12 C13 H13 117.6 no C14 C13 H13 120 no C9 C14 H14 118.6 no C13 C14 H14 121.7 no C2 C15 H15 108 no C16 C15 H15 108.7 no C17 C15 H15 107.5 no C15 C16 H16A 110.3 no C15 C16 H16B 109.3 no C15 C16 H16C 108.6 no H16A C16 H16B 109.8 no H16A C16 H16C 109.8 no H16B C16 H16C 109.1 no C15 C17 H17A 111.7 no C15 C17 H17B 108.1 no C15 C17 H17C 109.3 no H17A C17 H17B 109.3 no H17A C17 H17C 109.3 no H17B C17 H17C 109.1 no C4 C18 H18 108.6 no C19 C18 H18 108.3 no C20 C18 H18 104.2 no C18 C19 H19A 113.3 no C18 C19 H19B 108.3 no C18 C19 H19C 108.8 no H19A C19 H19B 108.6 no H19A C19 H19C 108.7 no H19B C19 H19C 109 no C18 C20 H20A 111.9 no C18 C20 H20B 110 no C18 C20 H20C 107.4 no H20A C20 H20B 109.2 no H20A C20 H20C 109.3 no H20B C20 H20C 108.9 no C6 C21 H21 108.7 no C22 C21 H21 106.7 no C23 C21 H21 108.1 no C21 C22 H22A 111.4 no C21 C22 H22B 106.7 no C21 C22 H22C 109.7 no H22A C22 H22B 109.9 no H22A C22 H22C 110 no H22B C22 H22C 109.1 no C21 C23 H23A 110.9 no C21 C23 H23B 107 no C21 C23 H23C 110 no H23A C23 H23B 110 no H23A C23 H23C 110 no H23B C23 H23C 108.9 no C24 C25 H25A 115.6 no C24 C25 H25B 107.3 no C24 C25 H25C 108.2 no H25A C25 H25B 108.3 no H25A C25 H25C 108.2 no H25B C25 H25C 109 no C24 C26 H26A 107.3 no C24 C26 H26B 109.2 no C24 C26 H26C 110.3 no H26A C26 H26B 110.5 no H26A C26 H26C 110.4 no H26B C26 H26C 109 no C24 C27 H27A 109.7 no C24 C27 H27B 110 no C24 C27 H27C 109 no H27A C27 H27B 109.5 no H27A C27 H27C 109.6 no H27B C27 H27C 109.1 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C8 1.214(7) yes C2 C3 1.401(7) yes C2 C7 1.391(7) yes C2 C15 1.531(7) yes C3 C4 1.379(7) yes C4 C5 1.373(8) yes C4 C18 1.523(7) yes C5 C6 1.394(7) yes C6 C7 1.389(7) yes C6 C21 1.518(8) yes C7 C8 1.514(7) yes C8 C9 1.491(7) yes C9 C10 1.375(7) yes C9 C14 1.390(7) yes C10 C11 1.381(8) yes C11 C12 1.387(8) yes C12 C13 1.384(8) yes C12 C24 1.524(9) yes C13 C14 1.388(7) yes C15 C16 1.535(8) yes C15 C17 1.509(8) yes C18 C19 1.513(8) yes C18 C20 1.496(8) yes C21 C22 1.503(11) yes C21 C23 1.496(10) yes C24 C25 1.434(12) yes C24 C26 1.494(11) yes C24 C27 1.525(12) yes C3 H3 0.961 no C5 H5 0.960 no C10 H10 0.960 no C11 H11 0.960 no C13 H13 0.960 no C14 H14 0.960 no C15 H15 0.960 no C16 H16A 0.961 no C16 H16B 0.960 no C16 H16C 0.960 no C17 H17A 0.960 no C17 H17B 0.960 no C17 H17C 0.960 no C18 H18 0.959 no C19 H19A 0.959 no C19 H19B 0.961 no C19 H19C 0.961 no C20 H20A 0.961 no C20 H20B 0.961 no C20 H20C 0.959 no C21 H21 0.960 no C22 H22A 0.959 no C22 H22B 0.960 no C22 H22C 0.960 no C23 H23A 0.959 no C23 H23B 0.961 no C23 H23C 0.960 no C25 H25A 0.960 no C25 H25B 0.959 no C25 H25C 0.960 no C26 H26A 0.959 no C26 H26B 0.960 no C26 H26C 0.961 no C27 H27A 0.961 no C27 H27B 0.959 no C27 H27C 0.960 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30652141 2 PubChem 14142159