2-(2-Nitrophenylsulfinyl)acetonitrile
Benmebarek, Sabrina; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocine; Acta Crystallographica Section E 69 (2013) o432–; doi:10.1107/S1600536813004832

data_2237489
_publ_section_title
;
 2-(2-Nitrophenylsulfinyl)acetonitrile
;
_journal_coeditor_code           HB7044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o432
_journal_paper_doi               10.1107/S1600536813004832
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C8 H6 N2 O3 S'
_chemical_formula_moiety         'C8 H6 N2 O3 S'
_chemical_formula_sum            'C8 H6 N2 O3 S'
_chemical_formula_weight         210.21
_chemical_name_systematic
;
2-(2-Nitrophenylsulfinyl)acetonitrile
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4114(2)
_cell_length_b                   10.7602(4)
_cell_length_c                   15.1837(5)
_cell_measurement_reflns_used    6191
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.68
_cell_volume                     884.11(5)
_computing_cell_refinement       'APEX2 (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'APEX2 (Bruker, 2011)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8401
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'Flack (1983), 1379 Friedel pairs'
_refine_ls_abs_structure_Flack   0.530(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                2222
_reflns_number_total             2348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7044.cif
_cod_data_source_block           I
_cod_database_code               2237489
_cod_database_fobs_code          2237489