6-(4-Aminophenyl)-2-ethoxy-4-(2-thienyl)nicotinonitrile
Fun, Hoong-Kun; Chantrapromma, Suchada; Kobkeatthawin, Thawanrat; Padaki, Mahesh; Isloor, Arun M.; Acta Crystallographica Section E 66 (2010) o1811–o1812; doi:10.1107/S160053681002369X

data_2226723
_publ_section_title
;
 6-(4-Aminophenyl)-2-ethoxy-4-(2-thienyl)nicotinonitrile
;
_journal_coeditor_code           WN2394
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1811
_journal_page_last               o1812
_journal_paper_doi               10.1107/S160053681002369X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H15 N3 O S'
_chemical_formula_moiety         'C18 H15 N3 O S'
_chemical_formula_sum            'C18 H15 N3 O S'
_chemical_formula_weight         321.38
_chemical_melting_point_gt       470
_chemical_melting_point_lt       471
_chemical_name_common
;
6-(4-Aminophenyl)-2-ethoxy-4-(2-thienyl)nicotinonitrile
;
_chemical_name_systematic
;
6-(4-Aminophenyl)-2-ethoxy-4-(2-thienyl)pyridine-3-carbonitrile
;
_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                   7.0751(12)
_cell_length_b                   20.843(4)
_cell_length_c                   20.983(4)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.94
_cell_volume                     3094.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34805
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max_lt       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^)+(0.0278P)^2^+1.8001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2188
_reflns_number_total             3045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2394.cif
_cod_data_source_block           I
_cod_original_cell_volume        3094.3(9)
_cod_database_code               2226723
_cod_database_fobs_code          2226723