9-(4-Bromobutyl)-9<i>H</i>-carbazole
Moreno-Fuquen, Rodolfo; Grande, Carlos; Advincula, Rigoberto C.; Tenorio, Juan C.; Ellena, Javier; Acta Crystallographica Section E 68 (2012) o1853–; doi:10.1107/S1600536812022398

data_2235334
_publ_section_title
;
 9-(4-Bromobutyl)-9<i>H</i>-carbazole
;
_journal_coeditor_code           ZS2201
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1853
_journal_paper_doi               10.1107/S1600536812022398
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 Br N'
_chemical_formula_moiety         'C16 H16 Br N'
_chemical_formula_sum            'C16 H16 Br N'
_chemical_formula_weight         302.21
_chemical_melting_point          379.0(10)
_chemical_name_common            9-(4-bromobutyl)-9<i>H</i>-carbazole
_chemical_name_systematic
;
9-(4-Bromobutyl)-9<i>H</i>-carbazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0949(4)
_cell_length_b                   7.7012(2)
_cell_length_c                   22.6874(4)
_cell_measurement_reflns_used    18997
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     2812.10(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO and SCALEPACK (Otwinowski & Minor, 1997'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25173
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.5886
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2002
_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2201.cif
_cod_data_source_block           I
_cod_database_code               2235334
_cod_database_fobs_code          2235334