<i>cis</i>-6-Bromo-4-(1-methyl-1<i>H</i>-indol-3-yl)-10,10a-dihydro-1<i>H</i>,4<i>H</i>-2,9-dioxa-3-azabenz[<i>f</i>]azulene
Narayanan, P.; Sethusankar, K.; Ramachandiran, K.; Perumal, P. T.; Acta Crystallographica Section E 67 (2011) o517–; doi:10.1107/S1600536811003084

data_2229200
_publ_section_title
;
 <i>cis</i>-6-Bromo-4-(1-methyl-1<i>H</i>-indol-3-yl)-10,10a-dihydro-1<i>H</i>,4<i>H</i>-2,9-dioxa-3-azabenz[<i>f</i>]azulene
;
_journal_coeditor_code           RK2253
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o517
_journal_paper_doi               10.1107/S1600536811003084
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H17 Br N2 O2'
_chemical_formula_moiety         'C20 H17 Br N2 O2'
_chemical_formula_sum            'C20 H17 Br N2 O2'
_chemical_formula_weight         397.26
_chemical_name_systematic
;
<i>cis</i>-6-Bromo-4-(1-methyl-1<i>H</i>-indol-3-yl)-10,10a-dihydro-
1<i>H</i>,4<i>H</i>-2,9-dioxa-3-azabenz[<i>f</i>]azulene
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.193(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5772(4)
_cell_length_b                   14.7746(5)
_cell_length_c                   9.2168(3)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      0.996
_cell_volume                     1699.22(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21255
_diffrn_reflns_theta_full        28.92
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2831
_reflns_number_total             4461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2253.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229200
_cod_database_fobs_code          2229200