2-Anilino-3-benzoyl-4-(2,5-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyran
Li-Rong Wen; Ji-Hui Sun; Chen Ji; Huai-Yuan Xie; Acta Crystallographica Section E 64 (2008) o407–o407; doi:10.1107/S1600536807068377

data_2217602
_publ_section_title
2-Anilino-3-benzoyl-4-(2,5-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyran
_journal_coeditor_code           OB2103
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o407
_journal_page_last               o407
_journal_paper_doi               10.1107/S1600536807068377
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H25 Cl2 N O3'
_chemical_formula_moiety         'C30 H25 Cl2 N O3'
_chemical_formula_sum            'C30 H25 Cl2 N O3'
_chemical_formula_weight         518.41
_chemical_melting_point          467
_chemical_name_systematic
;
2-Anilino-3-benzoyl-4-(2,5-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-\
tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyran
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.365(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.844(3)
_cell_length_b                   9.256(2)
_cell_length_c                   22.557(5)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.39
_cell_volume                     2609.0(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14359
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.4267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                2754
_reflns_number_total             5336
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ob2103.cif
_cod_data_source_block           I
_cod_original_cell_volume        2609.1(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2217602
_cod_database_fobs_code          2217602