Crystal structure of (<i>E</i>)-<i>N</i>-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-9-ethyl-9<i>H</i>-carbazol-3-amine
Thirumurthy, Kannan; Thirunarayanan, Ganesamoorthy; Murugavel, S.; Acta Crystallographica Section E 71 (2015) 421–423; doi:10.1107/S2056989015005794

data_2240545
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-9-ethyl-9<i>H</i>-carbazol-3-amine
;
_journal_coeditor_code           HB7384
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              421
_journal_page_last               423
_journal_paper_doi               10.1107/S2056989015005794
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H20 Cl N3 O'
_chemical_formula_moiety         'C25 H20 Cl N3 O'
_chemical_formula_sum            'C25 H20 Cl N3 O'
_chemical_formula_weight         413.89
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-9-ethyl-9<i>H</i>-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                 93.344(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.060(3)
_cell_length_b                   8.8231(15)
_cell_length_c                   15.332(3)
_cell_measurement_reflns_used    4051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.4
_cell_volume                     2033.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia (1997)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20538
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0565P)^2^+0.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                2340
_reflns_number_total             4023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7384sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2033.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240545
_cod_database_fobs_code          2240545