8-Chloro-10,11-dihydro-4-aza-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-one
Wenyan Lin; Xinyue Zhang; Hongxiang Sun; Changxin Zhou; Yu Zhao; Acta Crystallographica Section E 61 (2005) o1762–o1763; doi:10.1107/S1600536805014492

data_2205939
_publ_section_title
8-Chloro-10,11-dihydro-4-aza-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-one
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1762
_journal_page_last               o1763
_journal_paper_doi               10.1107/S1600536805014492
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H10 Cl N O'
_chemical_formula_moiety         'C14 H10 Cl N O'
_chemical_formula_sum            'C14 H10 Cl N O'
_chemical_formula_weight         243.69
_chemical_melting_point          373
_chemical_name_systematic
;
8-Chloro-10,11-dihydro-4-aza-5H-dibenzo[a,d]cyclohepten-5-one
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 107.176(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8221(3)
_cell_length_b                   23.0230(10)
_cell_length_c                   7.6719(3)
_cell_measurement_reflns_used    7263
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.9
_cell_volume                     1151.25(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9707
_diffrn_measured_fraction_theta_max 0.9707
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8508
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi,1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       25E1(6)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1871
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.004Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                1871
_reflns_number_total             2554
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            gh6021.cif
_cod_data_source_block           I
_cod_original_cell_volume        1151.20(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205939
_cod_database_fobs_code          2205939