(2<i>E</i>)-3-(4-Chlorophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Lakshmana, K.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3661–o3661; doi:10.1107/S1600536807036653

data_2214504
_publ_section_title
;
 (2<i>E</i>)-3-(4-Chlorophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           BG2080
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3661
_journal_page_last               o3661
_journal_paper_doi               10.1107/S1600536807036653
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H11 Cl O2'
_chemical_formula_moiety         'C15 H11 Cl O2'
_chemical_formula_sum            'C15 H11 Cl O2'
_chemical_formula_weight         258.69
_chemical_name_systematic
;
(2E)-3-(4-Chlorophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.213(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5910(7)
_cell_length_b                   10.8509(7)
_cell_length_c                   15.1544(11)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    203
_cell_measurement_theta_max      32.4022
_cell_measurement_theta_min      4.6540
_cell_volume                     1210.05(17)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection
;
<i>CrysAlisPro</i> (Oxford Diffraction, 2007)
;
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15403
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                2342
_reflns_number_total             4072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2080.cif
_cod_data_source_block           I
_cod_original_cell_volume        1210.05(16)
_cod_original_sg_symbol_Hall     ' -P 1 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214504
_cod_database_fobs_code          2214504