Ethyl 2-amino-4-(3-chlorophenyl)-5,10-dioxo-5,10-dihydro-4<i>H</i>-benzo[<i>g</i>]chromene-3-carboxylate
Hu, Xiao; Lei, Song; Yao, Chang-Sheng; Acta Crystallographica Section E 65 (2009) o1324–; doi:10.1107/S160053680901753X

data_2222044
_publ_section_title
;Ethyl
 2-amino-4-(3-chlorophenyl)-5,10-dioxo-5,10-dihydro-4<i>H</i>-benzo[<i>g</i>]chromene-3-carboxylate
;
_journal_coeditor_code           HG2512
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1324
_journal_paper_doi               10.1107/S160053680901753X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H16 Cl N O5'
_chemical_formula_moiety         'C22 H16 Cl N O5'
_chemical_formula_sum            'C22 H16 Cl N O5'
_chemical_formula_weight         409.81
_chemical_name_systematic
;
Ethyl 2-amino-4-(3-chlorophenyl)-5,10-dioxo-5,10-dihydro-
4<i>H</i>-benzo[<i>g</i>]chromene-3-carboxylate
;
_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                84.840(13)
_cell_angle_beta                 87.714(12)
_cell_angle_gamma                67.429(8)
_cell_formula_units_Z            2
_cell_length_a                   6.1175(17)
_cell_length_b                   10.021(3)
_cell_length_c                   15.967(5)
_cell_measurement_reflns_used    2873
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     900.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11338
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.451
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3031
_reflns_number_total             4261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2512.cif
_cod_data_source_block           I
_cod_original_cell_volume        900.2(4)
_cod_database_code               2222044
_cod_database_fobs_code          2222044