3,3-Bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one
Yu, Guan-Neng; Xia, Jian-Hui; Xu, Zhao-Hui; Wang, Li-Ben; Yu, Chu-Yi; Acta Crystallographica Section E 69 (2013) o1036–; doi:10.1107/S1600536813014542

data_2238157
_publ_section_title
;
 3,3-Bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           FY2092
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1036
_journal_paper_doi               10.1107/S1600536813014542
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H11 N O3 S2'
_chemical_formula_moiety         'C11 H11 N O3 S2'
_chemical_formula_sum            'C11 H11 N O3 S2'
_chemical_formula_weight         269.33
_chemical_name_systematic
;
3,3-Bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one
;
_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                70.415(13)
_cell_angle_beta                 81.985(14)
_cell_angle_gamma                73.283(13)
_cell_formula_units_Z            2
_cell_length_a                   7.917(2)
_cell_length_b                   8.739(2)
_cell_length_c                   9.574(3)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.26
_cell_volume                     597.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7843
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0306P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                2394
_reflns_number_total             2719
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2092.cif
_cod_data_source_block           I
_cod_database_code               2238157
_cod_database_fobs_code          2238157