Crystal structure of 2-cyano-3,3-bis(ethylsulfanyl)-<i>N</i>-<i>o</i>-tolylacrylamide
Azzam, Rasha A.; Elgemeie, Galal H.; Ramadan, Rokia; Jones, Peter G.; Acta Crystallographica Section E 73 (2017) 752–754; doi:10.1107/S2056989017005783

data_2242138
_publ_section_title
;
 Crystal structure of
 2-cyano-3,3-bis(ethylsulfanyl)-<i>N</i>-<i>o</i>-tolylacrylamide
;
_journal_coeditor_code           HG5488
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              752
_journal_page_last               754
_journal_paper_doi               10.1107/S2056989017005783
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H18 N2 O S2'
_chemical_formula_moiety         'C15 H18 N2 O S2'
_chemical_formula_sum            'C15 H18 N2 O S2'
_chemical_formula_weight         306.43
_chemical_name_common
;
2-Cyano-3,3-bis(ethylthio)-<i>N</i>-<i>o</i>-tolylacrylamide
;
_chemical_name_systematic
;
2-Cyano-3,3-bis(ethylsulfanyl)-<i>N</i>-(2-methylphenyl)prop-2-enamide
;
_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                 104.198(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4104(4)
_cell_length_b                   12.8350(4)
_cell_length_c                   13.0774(5)
_cell_measurement_reflns_used    10087
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3630
_cell_measurement_theta_min      2.7290
_cell_volume                     1531.27(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42164
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.16
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          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^)+(0.0309P)^2^+0.7259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3985
_reflns_number_total             4682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5488sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1531.28(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2242138
_cod_database_fobs_code          2242138