1,3-Bis(4-chlorophenyl)-1-methyl-1<i>H</i>-benzo[<i>f</i>]chromene
Chen, Rener; Zhou, Qizhong; Acta Crystallographica Section E 66 (2010) o1760–; doi:10.1107/S1600536810022610

data_2226749
_publ_section_title
;
 1,3-Bis(4-chlorophenyl)-1-methyl-1<i>H</i>-benzo[<i>f</i>]chromene
;
_journal_coeditor_code           ZQ2041
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1760
_journal_paper_doi               10.1107/S1600536810022610
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H18 Cl2 O'
_chemical_formula_moiety         'C26 H18 Cl2 O'
_chemical_formula_sum            'C26 H18 Cl2 O'
_chemical_formula_weight         417.33
_chemical_name_systematic
;
1,3-Bis(4-chlorophenyl)-1-methyl-1<i>H</i>-benzo[<i>f</i>]chromene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.511(2)
_cell_angle_beta                 102.0453(15)
_cell_angle_gamma                94.287(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9554(6)
_cell_length_b                   9.4439(6)
_cell_length_c                   12.3206(7)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1013.05(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10050
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0188(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4596
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2783
_reflns_number_total             4596
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            zq2041.cif
_cod_data_source_block           I
_cod_database_code               2226749
_cod_database_fobs_code          2226749