Crystal structure of 4-(4b,8a-dihydro-9<i>H</i>-pyrido[3,4-<i>b</i>]indol-1-yl)-7-methyl-2<i>H</i>-chromen-2-one
Samundeeswari, S.; Kulkarni, Manohar V.; Anil Kumar, G. N.; Acta Crystallographica Section E 73 (2017) 56–58; doi:10.1107/S2056989016019769

data_2241983
_publ_section_title
;
 Crystal structure of
 4-(4b,8a-dihydro-9<i>H</i>-pyrido[3,4-<i>b</i>]indol-1-yl)-7-methyl-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           SU5339
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              56
_journal_page_last               58
_journal_paper_doi               10.1107/S2056989016019769
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H14 N2 O2'
_chemical_formula_moiety         'C21 H14 N2 O2'
_chemical_formula_sum            'C21 H14 N2 O2'
_chemical_formula_weight         326.34
_chemical_name_systematic
4-(4b,8a-Dihydro-9<i>H</i>-pyrido[3,4-<i>b</i>]indol-1-yl)-7-methyl-2<i>H</i>-chromen-2-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.105(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6784(8)
_cell_length_b                   8.0954(6)
_cell_length_c                   17.9032(14)
_cell_measurement_reflns_used    1990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3890
_cell_measurement_theta_min      3.3060
_cell_volume                     1532.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11601
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.131
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                1446
_reflns_number_total             2848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5339sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241983
_cod_database_fobs_code          2241983