3,4,4-Trichloro-2-nitro-1-propylsulfanyl-1-(4-thiomorpholinyl)buta-1,3-diene
Ibis, Cemil; Deniz, N. Gulsah; Acta Crystallographica Section E 62 (2006) o5373–o5374; doi:10.1107/S1600536806045211

data_2211360
_publ_section_title
;
 3,4,4-Trichloro-2-nitro-1-propylsulfanyl-1-(4-thiomorpholinyl)buta-1,3-diene
;
_journal_coeditor_code           DN2078
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5373
_journal_page_last               o5374
_journal_paper_doi               10.1107/S1600536806045211
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H15 Cl3 N2 O2 S2'
_chemical_formula_moiety         'C11 H15 Cl3 N2 O2 S2'
_chemical_formula_sum            'C11 H15 Cl3 N2 O2 S2'
_chemical_formula_weight         377.73
_chemical_melting_point          425
_chemical_name_systematic
;
3,4,4-Trichloro-2-nitro-1-propylsulfanyl-1-(4-thiomorpholinyl)buta-1,3-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 102.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3127(5)
_cell_length_b                   9.1100(3)
_cell_length_c                   16.3114(8)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.8
_cell_volume                     1639.24(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            63776
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             776.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.484
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.484
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0749
_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^)+(0.0165P)^2^+2.4574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                2824
_reflns_number_total             2824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211360
_cod_database_fobs_code          2211360