1-Chloromethylsulfinyl-2-nitrobenzene
Benmebarek, Sabrina; Boudraa, Mhamed; Bouacida, Sofiane; Daran, Jean-Claude; Acta Crystallographica Section E 68 (2012) o3207–; doi:10.1107/S1600536812043553

data_2236300
_publ_section_title
;
 1-Chloromethylsulfinyl-2-nitrobenzene
;
_journal_coeditor_code           HB6974
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3207
_journal_paper_doi               10.1107/S1600536812043553
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H6 Cl N O3 S'
_chemical_formula_moiety         'C7 H6 Cl N O3 S'
_chemical_formula_sum            'C7 H6 Cl N O3 S'
_chemical_formula_weight         219.65
_chemical_name_systematic
;
1-Chloromethylsulfinyl-2-nitrobenzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_cell_angle_alpha                90
_cell_angle_beta                 116.631(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2394(5)
_cell_length_b                   5.5009(2)
_cell_length_c                   14.5537(11)
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1648
_cell_measurement_theta_min      3.3239
_cell_volume                     875.92(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10209
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1799
_reflns_number_total             2172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6974.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236300
_cod_database_fobs_code          2236300