#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200875.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_2200875 loop_ _publ_author_name 'Parthasarathi, V.' 'Praveen, V. N.' 'Thamotharan, S.' 'Vijayalakshmi, L.' 'Bhaskar, A.' _publ_section_title ; 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o86 _journal_page_last o87 _journal_paper_doi 10.1107/S1600536801021328 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'C15 H12 O2' _chemical_formula_moiety 'C15 H12 O2' _chemical_formula_sum 'C15 H12 O2' _chemical_formula_weight 224.25 _chemical_name_systematic ; 1-(4-Hydroxyphenyl)-3-phenyl-2-propenal ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.4663(10) _cell_length_b 22.384(2) _cell_length_c 12.216(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 20 _cell_volume 2315.0(7) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)' _computing_data_reduction 'MoLEN (Fair, 1990)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .0266 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2107 _diffrn_reflns_theta_full 67.92 _diffrn_reflns_theta_max 67.92 _diffrn_reflns_theta_min 3.95 _diffrn_standards_decay_% negligible _diffrn_standards_interval_time 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .679 _exptl_absorpt_correction_T_max .905 _exptl_absorpt_correction_T_min .822 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Rectangular _exptl_crystal_F_000 944 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .22 _exptl_crystal_size_min .15 _refine_diff_density_max .15 _refine_diff_density_min -.14 _refine_ls_extinction_coef .0018(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.09 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 156 _refine_ls_number_reflns 2107 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.09 _refine_ls_R_factor_all .070 _refine_ls_R_factor_gt .044 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.8408P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .109 _refine_ls_wR_factor_ref .129 _reflns_number_gt 1518 _reflns_number_total 2107 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6085.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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_cell_volume 2315.2(6) _cod_database_code 2200875 _cod_database_fobs_code 2200875 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 -.0431(2) .12610(7) .61789(12) .0610(5) Uani d . 1 . . O O2 .3845(2) .35874(7) .59586(12) .0666(5) Uani d . 1 . . O H2A .4137 .3589 .5319 .100 Uiso calc R 1 . . H C10 .1188(2) .20795(9) .66607(15) .0428(5) Uani d . 1 . . C C6 -.1178(2) .07359(9) .95098(16) .0467(5) Uani d . 1 . . C C9 .0247(2) .15458(9) .69126(16) .0468(5) Uani d . 1 . . C C11 .1465(3) .25249(10) .74367(16) .0507(5) Uani d . 1 . . C H11 .1050 .2482 .8137 .061 Uiso calc R 1 . . H C13 .2987(2) .30913(9) .61535(16) .0485(5) Uani d . 1 . . C C15 .1843(2) .21562(9) .56201(16) .0466(5) Uani d . 1 . . C H15 .1666 .1869 .5085 .056 Uiso calc R 1 . . H C14 .2745(2) .26497(9) .53727(15) .0486(5) Uani d . 1 . . C H14 .3193 .2688 .4681 .058 Uiso calc R 1 . . H C12 .2333(3) .30244(10) .71920(16) .0566(6) Uani d . 1 . . C H12 .2486 .3318 .7720 .068 Uiso calc R 1 . . H C7 -.0908(2) .09406(9) .83833(16) .0478(5) Uani d . 1 . . C H7 -.1518 .0763 .7840 .057 Uiso calc R 1 . . H C8 .0116(3) .13520(10) .80625(16) .0512(5) Uani d . 1 . . C H8 .0777 .1525 .8581 .061 Uiso calc R 1 . . H C1 -.2448(3) .03666(11) .9737(2) .0666(7) Uani d . 1 . . C H1 -.3089 .0236 .9167 .080 Uiso calc R 1 . . H C5 -.0229(3) .09103(11) 1.03738(18) .0611(6) Uani d . 1 . . C H5 .0644 .1152 1.0241 .073 Uiso calc R 1 . . H C4 -.0561(3) .07298(11) 1.14339(19) .0694(7) Uani d . 1 . . C H4 .0082 .0854 1.2008 .083 Uiso calc R 1 . . H C2 -.2777(4) .01894(13) 1.0799(2) .0818(9) Uani d . 1 . . C H2 -.3645 -.0053 1.0941 .098 Uiso calc R 1 . . H C3 -.1823(4) .03712(11) 1.1638(2) .0738(8) Uani d . 1 . . C H3 -.2039 .0249 1.2350 .089 Uiso calc R 1 . . H 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 .0782(11) .0629(9) .0420(8) -.0100(9) -.0059(8) .0045(7) O2 .0833(12) .0696(10) .0469(8) -.0219(9) .0072(8) .0022(8) C10 .0417(10) .0509(11) .0358(9) .0072(9) -.0010(8) .0054(8) C6 .0532(12) .0430(10) .0439(11) .0028(10) .0072(10) .0015(9) C9 .0465(11) .0535(12) .0405(10) .0065(10) -.0008(9) .0058(9) C11 .0571(12) .0612(12) .0337(9) .0035(11) .0059(9) .0042(9) C13 .0503(12) .0538(12) .0414(10) -.0014(10) -.0005(9) .0060(9) C15 .0499(11) .0546(12) .0352(10) .0047(10) -.0008(9) .0015(9) C14 .0522(12) .0621(13) .0316(9) .0015(10) .0021(9) .0049(9) C12 .0698(15) .0611(13) .0390(11) -.0037(12) .0038(11) -.0028(9) C7 .0515(12) .0503(11) .0414(11) .0025(10) .0025(9) -.0007(9) C8 .0550(12) .0595(12) .0390(10) -.0038(11) -.0032(9) .0082(9) C1 .0760(16) .0665(15) .0574(14) -.0186(13) .0093(13) -.0013(12) C5 .0687(15) .0663(14) .0482(12) -.0117(12) -.0022(11) .0102(11) C4 .0887(18) .0749(16) .0446(12) -.0011(15) -.0037(13) .0086(12) C2 .095(2) .0792(18) .0711(17) -.0236(16) .0268(16) .0107(14) C3 .102(2) .0694(16) .0502(14) .0049(16) .0196(14) .0137(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C13 O2 H2A 109.5 C11 C10 C15 117.61(19) C11 C10 C9 122.00(18) C15 C10 C9 120.39(18) C5 C6 C1 117.9(2) C5 C6 C7 122.47(19) C1 C6 C7 119.7(2) O1 C9 C10 121.17(18) O1 C9 C8 120.15(19) C10 C9 C8 118.68(18) C12 C11 C10 121.63(19) C12 C11 H11 119.2 C10 C11 H11 119.2 O2 C13 C14 122.98(18) O2 C13 C12 117.64(19) C14 C13 C12 119.4(2) C14 C15 C10 121.24(19) C14 C15 H15 119.4 C10 C15 H15 119.4 C15 C14 C13 120.14(18) C15 C14 H14 119.9 C13 C14 H14 119.9 C11 C12 C13 120.0(2) C11 C12 H12 120.0 C13 C12 H12 120.0 C8 C7 C6 126.6(2) C8 C7 H7 116.7 C6 C7 H7 116.7 C7 C8 C9 122.4(2) C7 C8 H8 118.8 C9 C8 H8 118.8 C6 C1 C2 121.0(3) C6 C1 H1 119.5 C2 C1 H1 119.5 C6 C5 C4 120.9(2) C6 C5 H5 119.6 C4 C5 H5 119.6 C3 C4 C5 120.2(2) C3 C4 H4 119.9 C5 C4 H4 119.9 C3 C2 C1 119.9(3) C3 C2 H2 120.0 C1 C2 H2 120.0 C4 C3 C2 120.2(2) C4 C3 H3 119.9 C2 C3 H3 119.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C9 . 1.241(2) ? O2 C13 . 1.348(2) ? O2 H2A . .82 ? C10 C11 . 1.396(3) ? C10 C15 . 1.398(3) ? C10 C9 . 1.468(3) ? C6 C5 . 1.383(3) ? C6 C1 . 1.384(3) ? C6 C7 . 1.468(3) ? C9 C8 . 1.475(3) ? C11 C12 . 1.371(3) ? C11 H11 . .93 ? C13 C14 . 1.389(3) ? C13 C12 . 1.392(3) ? C15 C14 . 1.377(3) ? C15 H15 . .93 ? C14 H14 . .93 ? C12 H12 . .93 ? C7 C8 . 1.324(3) ? C7 H7 . .93 ? C8 H8 . .93 ? C1 C2 . 1.386(3) ? C1 H1 . .93 ? C5 C4 . 1.385(3) ? C5 H5 . .93 ? C4 C3 . 1.360(4) ? C4 H4 . .93 ? C2 C3 . 1.367(4) ? C2 H2 . .93 ? C3 H3 . .93 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O2 H2A O1 3_556 .82 1.90 2.704(2) 168.3 C7 H7 O1 . .93 2.49 2.816(3) 100.7 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C11 C10 C9 O1 155.7(2) C15 C10 C9 O1 -24.4(3) C11 C10 C9 C8 -24.2(3) C15 C10 C9 C8 155.73(19) C15 C10 C11 C12 .6(3) C9 C10 C11 C12 -179.4(2) C11 C10 C15 C14 .8(3) C9 C10 C15 C14 -179.15(18) C10 C15 C14 C13 -1.7(3) O2 C13 C14 C15 -179.4(2) C12 C13 C14 C15 1.2(3) C10 C11 C12 C13 -1.1(3) O2 C13 C12 C11 -179.3(2) C14 C13 C12 C11 .2(3) C5 C6 C7 C8 -7.8(4) C1 C6 C7 C8 170.5(2) C6 C7 C8 C9 -177.17(19) O1 C9 C8 C7 -11.4(3) C10 C9 C8 C7 168.5(2) C5 C6 C1 C2 1.5(4) C7 C6 C1 C2 -176.9(2) C1 C6 C5 C4 -1.2(4) C7 C6 C5 C4 177.1(2) C6 C5 C4 C3 .7(4) C6 C1 C2 C3 -1.2(4) C5 C4 C3 C2 -.3(4) C1 C2 C3 C4 .6(4)