Crystal structure of <i>N</i>^1^,<i>N</i>^1^-diethyl-<i>N</i>^4^-[(quinolin-2-yl)methylidene]benzene-1,4-diamine
Faizi, Md. Serajul Haque; Siddiqui, Nazia; Javed, Saleem; Acta Crystallographica Section E 71 (2015) o49–o50; doi:10.1107/S2056989014027108

data_2240328
_publ_section_title
;
 Crystal structure of
 <i>N</i>^1^,<i>N</i>^1^-diethyl-<i>N</i>^4^-[(quinolin-2-yl)methylidene]benzene-1,4-diamine
;
_journal_coeditor_code           HG5416
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o49
_journal_page_last               o50
_journal_paper_doi               10.1107/S2056989014027108
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H21 N3'
_chemical_formula_moiety         'C20 H21 N3'
_chemical_formula_sum            'C20 H21 N3'
_chemical_formula_weight         303.40
_chemical_name_common            DQMBD
_chemical_name_systematic
<i>N</i>^1^,<i>N</i>^1^-Diethyl-<i>N</i>^4^-[(quinolin-2-yl)methylidene]benzene-1,4-diamine
_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                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   20.354(5)
_cell_length_b                   7.534(5)
_cell_length_c                   21.801(5)
_cell_measurement_reflns_used    1765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.74
_cell_volume                     3343(2)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenberg & Putz, 2005)
;
_computing_publication_material
;
DIAMOND (Brandenberg & Putz, 2005)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008b)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0839
_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^)+(0.0662P)^2^+3.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                1912
_reflns_number_total             2937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5416sup1.cif
_cod_data_source_block           I
_cod_database_code               2240328
_cod_database_fobs_code          2240328