(<i>E</i>)-Ethyl 2-anilino-5-[3-(dimethylamino)acryloyl]-4-phenylthiophene-3-carboxylate
Mabkhot, Yahia Nasser; Barakat, Assem; Alatibi, Fatima; Choudhary, M. Iqbal; Yousuf, Sammer; Acta Crystallographica Section E 69 (2013) o351–; doi:10.1107/S1600536813003231

data_2237550
_publ_section_title
;
 (<i>E</i>)-Ethyl
 2-anilino-5-[3-(dimethylamino)acryloyl]-4-phenylthiophene-3-carboxylate
;
_journal_coeditor_code           RZ5041
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o351
_journal_paper_doi               10.1107/S1600536813003231
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H24 N2 O3 S'
_chemical_formula_moiety         'C24 H24 N2 O3 S'
_chemical_formula_sum            'C24 H24 N2 O3 S'
_chemical_formula_weight         420.51
_chemical_name_systematic
;
(<i>E</i>)-Ethyl
2-anilino-5-[3-(dimethylamino)acryloyl]-4-phenylthiophene-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.459(3)
_cell_angle_beta                 79.743(3)
_cell_angle_gamma                80.765(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5776(9)
_cell_length_b                   10.7119(14)
_cell_length_c                   16.516(2)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.27
_cell_volume                     1112.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12618
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.198
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0761P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3373
_reflns_number_total             4123
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5041.cif
_cod_data_source_block           I
_cod_database_code               2237550
_cod_database_fobs_code          2237550