2-Bromo-<i>N</i>-<i>tert</i>-butyl-<i>N</i>,1-dimethyl-1<i>H</i>-indole-3-carboxamide
Badenock, Jeanese C.; Fraser, Heidi L.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o2478–o2479; doi:10.1107/S1600536807018089

data_2213231
_publ_section_title
2-Bromo-<i>N</i>-<i>tert</i>-butyl-<i>N</i>,1-dimethyl-1<i>H</i>-indole-3-carboxamide
_journal_coeditor_code           CI2348
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2478
_journal_page_last               o2479
_journal_paper_doi               10.1107/S1600536807018089
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H19 Br N2 O'
_chemical_formula_moiety         'C15 H19 Br N2 O'
_chemical_formula_sum            'C15 H19 Br N2 O'
_chemical_formula_weight         323.23
_chemical_name_systematic
;
2-Bromo-N-tert-butyl-N,1-dimethyl-1H-indole-3-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.06(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.373(7)
_cell_length_b                   21.453(7)
_cell_length_c                   9.132(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      7.62
_cell_measurement_theta_min      6.26
_cell_volume                     1436(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1794
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2526
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.4812
_exptl_absorpt_correction_T_min  0.3293
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+5.0079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                992
_reflns_number_total             2526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2348.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213231
_cod_database_fobs_code          2213231