Crystal structure of 9-butyl-6-[2-(pyridin-4-yl)ethenyl]carbazol-3-amine
Zhang, Ping; Bai, Xiang-Yang; Zhang, Ting; Acta Crystallographica Section E 71 (2015) o345–o346; doi:10.1107/S2056989015007975

data_2240669
_publ_section_title
;
 Crystal structure of 9-butyl-6-[2-(pyridin-4-yl)ethenyl]carbazol-3-amine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o345
_journal_page_last               o346
_journal_paper_doi               10.1107/S2056989015007975
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H23 N3'
_chemical_formula_moiety         'C23 H23 N3'
_chemical_formula_sum            'C23 H23 N3'
_chemical_formula_weight         341.44
_chemical_name_systematic
;
9-Butyl-6-[2-(pyridin-4-yl)ethenyl]carbazol-3-amine
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.362(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.296(4)
_cell_length_b                   18.719(7)
_cell_length_c                   17.829(7)
_cell_measurement_reflns_used    7036
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.29
_cell_volume                     3753(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6604
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0773P)^2^+0.9436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                4780
_reflns_number_total             6604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7392sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2240669
_cod_database_fobs_code          2240669