#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005111.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_2005111 loop_ _publ_author_name 'Mostafa, G.' 'Ray, S.' 'Singh, R.' 'Lahiri, S.' _publ_section_title ; A Multichromophoric Bicyclo[2.2.2]octenone and a Photorearranged Ester Derivative ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1747 _journal_page_last 1750 _journal_paper_doi 10.1107/S0108270195016696 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C23 H20 O4' _chemical_formula_weight 360.41 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 102.39(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.059(4) _cell_length_b 14.188(5) _cell_length_c 11.996(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 300 _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 5.5 _cell_volume 1838.4(12) _computing_cell_refinement SHELXTL-Plus88 _computing_data_collection 'SHELXTL-Plus88 (Sheldrick, 1988)' _computing_data_reduction SHELXTL-Plus88 _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'MULTAN88 (Debaerdemaeker et al., 1988)' _diffrn_measurement_device 'Nicolet R3m/V' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0135 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3012 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 'no significant variation' _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.089 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.30 _exptl_crystal_density_meas 1.29 _exptl_crystal_density_method 'flotation in aqueous KBr solution' _exptl_crystal_description prismatic _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.36 _refine_diff_density_max 0.27 _refine_diff_density_min -0.20 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.169 _refine_ls_hydrogen_treatment 'H atoms fixed' _refine_ls_number_parameters 220 _refine_ls_number_reflns 1796 _refine_ls_R_factor_obs 0.047 _refine_ls_shift/esd_max 0.208 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1.1685/[\s^2^(F)+0.000625F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.052 _reflns_number_observed 1796 _reflns_number_total 2853 _reflns_observed_criterion I>2.5\s(I) _cod_data_source_file de1017.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w = 1.1685/[\s^2^(F)+0.000625F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1.1685/[\s^2^(F)+0.000625F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2005111 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z 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 C1 .035(2) .041(2) .053(2) .007(2) .005(2) -.009(2) C2 .060(2) .058(2) .061(2) -.001(2) .024(2) -.019(2) C3 .075(3) .064(2) .043(2) -.006(2) .008(2) -.012(2) C4 .036(2) .047(2) .045(2) -.004(2) .000(2) -.003(2) C5 .034(2) .034(2) .034(2) .0000(10) .0060(10) .0070(10) C6 .032(2) .038(2) .032(2) .0040(10) .0060(10) -.0010(10) C7 .053(2) .039(2) .068(2) .002(2) .007(2) -.004(2) C8 .051(2) .043(2) .057(2) -.010(2) .004(2) -.003(2) C9 .060(3) .104(4) .099(4) -.023(2) -.022(2) -.003(3) C10 .025(2) .045(2) .041(2) .0020(10) .0050(10) .002(2) C11 .030(2) .042(2) .040(2) -.0020(10) .0020(10) .0040(10) C12 .045(2) .046(2) .058(2) .009(2) .005(2) .000(2) C13 .060(2) .046(2) .077(3) .008(2) .000(2) .000(2) C14 .065(2) .042(2) .070(3) -.011(2) -.016(2) .014(2) C15 .058(2) .064(2) .051(2) -.020(2) .003(2) .013(2) C16 .043(2) .046(2) .045(2) -.009(2) .005(2) .006(2) C17 .034(2) .038(2) .038(2) .0040(10) .0070(10) -.0010(10) C18 .032(2) .034(2) .037(2) .0010(10) .0070(10) .0010(10) C19 .042(2) .050(2) .043(2) -.005(2) .007(2) -.003(2) C20 .040(2) .062(2) .059(2) -.011(2) -.001(2) .010(2) C21 .037(2) .052(2) .080(3) -.001(2) .013(2) .015(2) C22 .054(2) .055(2) .070(2) -.002(2) .031(2) .004(2) C23 .047(2) .049(2) .047(2) -.003(2) .015(2) -.001(2) O1 .094(2) .126(3) .083(2) .002(2) .051(2) -.027(2) O2 .041(2) .068(2) .082(2) -.0070(10) -.0190(10) -.0020(10) O3 .0470(10) .067(2) .074(2) .0150(10) .0340(10) .0250(10) O4 .0420(10) .073(2) .072(2) .0010(10) .0160(10) -.0360(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .0146(3) .1062(2) .7692(3) .043 C2 .0442(3) .1048(3) .8975(3) .060 C3 .1808(3) .0965(3) .9464(3) .061 C4 .2496(3) .0882(2) .8488(3) .042 C5 .1912(3) .0080(2) .7732(2) .034 C6 .0692(3) .0168(2) .7324(2) .034 C7 .0851(3) .1901(2) .7315(3) .054 C8 .2255(3) .1786(2) .7767(3) .050 C9 .4536(4) .1317(3) .9529(4) .097 C10 .2729(2) -.0675(2) .7427(2) .037 C11 .2794(3) -.1601(2) .8002(3) .037 C12 .3528(3) -.2302(2) .7687(3) .050 C13 .3648(3) -.3157(3) .8235(3) .061 C14 .3059(4) -.3314(3) .9122(3) .059 C15 .2323(3) -.2633(3) .9432(3) .058 C16 .2182(3) -.1770(2) .8876(3) .045 C17 -.0026(3) -.0539(2) .6533(2) .036 C18 -.1375(3) -.0643(2) .6466(2) .034 C19 -.2124(3) -.0859(2) .5416(3) .045 C20 -.3387(3) -.0970(2) .5318(3) .054 C21 -.3902(3) -.0880(2) .6252(3) .056 C22 -.3154(3) -.0687(2) .7298(3) .060 C23 -.1892(3) -.0558(2) .7406(3) .048 O1 -.0315(3) .1087(2) .9565(2) .101 O2 .3768(2) .0655(2) .8871(2) .064 O3 .3360(2) -.0489(2) .6745(2) .062 O4 .0494(2) -.1016(2) .5941(2) .063 H1 -.0727 .1110 .7379 .08 H3A .2091 .1515 .9911 .08 H3B .1966 .0415 .9938 .08 H7A .0582 .2474 .7612 .08 H7B .0677 .1929 .6497 .08 H8A .2572 .2320 .8229 .08 H8B .2659 .1741 .7136 .08 H9A .5365 .1075 .9728 .08 H9B .4244 .1444 1.0212 .08 H9C .4530 .1889 .9100 .08 H12 .3954 -.2189 .7083 .08 H13 .4141 -.3645 .8001 .08 H14 .3166 -.3905 .9522 .08 H15 .1901 -.2751 1.0039 .08 H16 .1664 -.1293 .9095 .08 H19 -.1769 -.0932 .4758 .08 H20 -.3906 -.1112 .4588 .08 H21 -.4779 -.0950 .6178 .08 H22 -.3509 -.0642 .7960 .08 H23 -.1379 -.0410 .8137 .08 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 C6 C1 C2 106.0(3) yes C7 C1 C2 107.3(3) yes C7 C1 C6 107.6(2) yes C3 C2 C1 112.3(3) yes O1 C2 C1 124.9(3) yes O1 C2 C3 122.7(3) yes C4 C3 C2 109.3(3) yes C5 C4 C3 107.4(3) yes C8 C4 C3 108.1(3) yes C8 C4 C5 106.8(2) yes O2 C4 C3 113.0(3) yes O2 C4 C5 106.8(2) yes O2 C4 C8 114.3(3) yes C6 C5 C4 114.6(3) yes C10 C5 C4 118.9(2) yes C10 C5 C6 126.2(3) yes C5 C6 C1 114.0(3) yes C17 C6 C1 124.0(3) yes C17 C6 C5 121.9(3) yes C8 C7 C1 110.5(3) yes C7 C8 C4 109.1(2) yes C11 C10 C5 119.6(3) yes O3 C10 C5 118.3(3) yes O3 C10 C11 122.0(3) yes C12 C11 C10 119.0(3) yes C16 C11 C10 121.6(3) yes C18 C17 C6 119.6(3) yes O4 C17 C6 119.6(3) yes O4 C17 C18 120.8(3) yes C19 C18 C17 118.0(3) yes C23 C18 C17 122.4(3) yes C9 O2 C4 118.1(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C2 C1 1.503(5) yes C6 C1 1.511(4) yes C7 C1 1.543(4) yes C3 C2 1.504(5) yes O1 C2 1.207(4) yes C4 C3 1.531(4) yes C5 C4 1.511(4) yes C8 C4 1.538(4) yes O2 C4 1.420(4) yes C6 C5 1.339(4) yes C10 C5 1.496(4) yes C17 C6 1.488(4) yes C8 C7 1.539(4) yes O2 C9 1.393(4) yes C11 C10 1.478(4) yes O3 C10 1.213(3) yes C18 C17 1.484(4) yes O4 C17 1.212(3) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 101719937