Crystal structure of 12-(2-hydroxybenzoyl)benzo[f]pyrido[1,2-a]indole-6,11-dione, C23H13NO4
Luo, Peng; Chittiboyina, Amar G.; Wang, Mei; Khan, Ikhlas A.; Pan, Wei-Gao; Wei, Wan-Xing; Zeitschrift für Kristallographie - New Crystal Structures 235 (2019) 105–107; doi:10.1515/ncrs-2019-0524

data_8105031
_publ_section_title
;
 Crystal structure of
 12-(2-hydroxybenzoyl)benzo[f]pyrido[1,2-a]indole-6,11-dione, C23H13NO4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              105
_journal_page_last               107
_journal_paper_doi               10.1515/ncrs-2019-0524
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C23 H13 N O4'
_chemical_formula_sum            'C23 H13 N O4'
_chemical_formula_weight         367.34
_chemical_name_systematic
;
Crystal structure of
 12-(2-hydroxybenzoyl)benzo[f]pyrido[1,2-a]indole-6,11-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.266(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6537(6)
_cell_length_b                   5.1315(2)
_cell_length_c                   26.8047(13)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.73
_cell_volume                     1593.37(13)
_computing_cell_refinement       'Bruker SAINT[1]'
_computing_data_collection       'Bruker APEX3[1]'
_computing_data_reduction        'Bruker SAINT[1]'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)[2]'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[2]'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14398
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         1.839
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       lath
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3317
_reflns_number_total             4810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0524_suppl.cif
_cod_data_source_block           Amar1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105031
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.997