(<i>Z</i>)-Ethyl 2-Cyano-3-methylsulfinyl-3-methylthiopropenoate
Singh, S. K.; Kumar, N.; Kumar, A.; Bisht, K. S.; Parmar, V. S.; Errington, W.; Acta Crystallographica Section C 51 (1995) 1630–1632; doi:10.1107/S0108270195002538

data_2003739
_publ_section_title
;
 (<i>Z</i>)-Ethyl 2-Cyano-3-methylsulfinyl-3-methylthiopropenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1630
_journal_page_last               1632
_journal_paper_doi               10.1107/S0108270195002538
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H11 N O3 S2'
_chemical_formula_weight         233.30
_chemical_name_systematic
;
 Z-ethyl 2-cyano-3-methylsulfinyl-3-methylthio propenoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.57(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.502(5)
_cell_length_b                   7.036(7)
_cell_length_c                   27.688(24)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1069.8(17)
_computing_cell_refinement       'Siemens P3R3 System'
_computing_data_collection       'Siemens P3R3 System'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       'Siemens P3R3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            2460
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(Fo^2^) + ( 0.0479P)^2^ + 0.7312P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1062
_refine_ls_wR_factor_obs         0.0937
_reflns_number_observed          1486
_reflns_number_total             1900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1239.cif
_cod_data_source_block           seedel
_cod_original_cell_volume        1069.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003739
_cod_database_fobs_code          2003739