<i>tert</i>-Butyl 6-bromo-1,4-dimethyl-9<i>H</i>-carbazole-9-carboxylate
Lohier, Jean-François; Caruso, Anna; Sopková-de Oliveira Santos, Jana; Lancelot, Jean-Charles; Rault, Sylvain; Acta Crystallographica Section E 66 (2010) o1971–o1972; doi:10.1107/S1600536810026528

data_2227031
_publ_section_title
;
 <i>tert</i>-Butyl
 6-bromo-1,4-dimethyl-9<i>H</i>-carbazole-9-carboxylate
;
_journal_coeditor_code           OM2338
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1971
_journal_page_last               o1972
_journal_paper_doi               10.1107/S1600536810026528
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H20 Br N O2'
_chemical_formula_moiety         'C19 H20 Br N O2'
_chemical_formula_sum            'C19 H20 Br N O2'
_chemical_formula_weight         374.27
_chemical_name_systematic
;
<i>tert</i>-Butyl 6-bromo-1,4-dimethyl-9<i>H</i>-carbazole-9-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.10(4)
_cell_angle_beta                 96.40(4)
_cell_angle_gamma                90.96(4)
_cell_formula_units_Z            2
_cell_length_a                   7.521(4)
_cell_length_b                   9.715(5)
_cell_length_c                   11.930(6)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      57.59
_cell_measurement_theta_min      5.37
_cell_volume                     865.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker--Nonius APEXII Kappa CCD'
_diffrn_measurement_method       '\f and \w 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37091
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.4287
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SAINT; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0409P)^2^+0.2555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4268
_reflns_number_total             5718
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               2227031
_cod_database_fobs_code          2227031