2-Amino-4-(2-chlorophenyl)-5,10-dioxo-5,10-dihydro-4<i>H</i>-benzo[<i>g</i>]chromene-3-carbonitrile
Zhang, Jinpeng; Zhang, Xiaohong; Yan, Shu; Ma, Ning; Tu, Shujiang; Acta Crystallographica Section E 65 (2009) o5–; doi:10.1107/S1600536808039986

data_2220535
_publ_section_title
2-Amino-4-(2-chlorophenyl)-5,10-dioxo-5,10-dihydro-4<i>H</i>-benzo[<i>g</i>]chromene-3-carbonitrile
_journal_coeditor_code           HK2585
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5
_journal_paper_doi               10.1107/S1600536808039986
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H11 Cl N2 O3'
_chemical_formula_moiety         'C20 H11 Cl N2 O3'
_chemical_formula_sum            'C20 H11 Cl N2 O3'
_chemical_formula_weight         362.76
_chemical_melting_point_gt       573
_chemical_name_systematic
;
2-Amino-4-(2-chlorophenyl)-5,10-dioxo-5,10-dihydro-4<i>H</i>-
benzo[<i>g</i>]chromene-3-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.0150(10)
_cell_angle_beta                 96.3930(10)
_cell_angle_gamma                110.732(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3201(10)
_cell_length_b                   9.3729(12)
_cell_length_c                   11.0081(16)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.109
_cell_measurement_theta_min      2.822
_cell_volume                     793.95(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4207
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                1566
_reflns_number_total             2746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2585.cif
_cod_data_source_block           I
_cod_database_code               2220535
_cod_database_fobs_code          2220535