Methyl (<i>Z</i>)-3-({5-[(<i>E</i>)-(<i>tert</i>-butylamino)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}sulfanyl)prop-2-enoate
Baharfar, Robabeh; Porahmad, Nasim; Vahdat, S. Mohammad; Acta Crystallographica Section E 66 (2010) o2344–o2345; doi:10.1107/S1600536810030849

data_2227289
_publ_section_title
;
 Methyl
 (<i>Z</i>)-3-({5-[(<i>E</i>)-(<i>tert</i>-butylamino)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}sulfanyl)prop-2-enoate
;
_journal_coeditor_code           BX2284
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2344
_journal_page_last               o2345
_journal_paper_doi               10.1107/S1600536810030849
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C12 H16 N2 O3 S2'
_chemical_formula_sum            'C12 H16 N2 O3 S2'
_chemical_formula_weight         300.39
_chemical_name_systematic
;
Methyl (<i>Z</i>)-3-({5-[(<i>E</i>)-(<i>tert</i>-butylamino)methylidene]-
4-oxo-4,5-dihydro-1,3-thiazol-2-yl}sulfanyl)prop-2-enoate
;
_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                 96.502(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.011(2)
_cell_length_b                   19.333(7)
_cell_length_c                   12.870(5)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1486.0(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15867
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0100P)^2^+1.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3125
_reflns_number_total             3939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2284.cif
_cod_data_source_block           I
_cod_original_cell_volume        1485.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227289
_cod_database_fobs_code          2227289