Crystal structure of <i>p</i>-toluenesulfonylmethyl isocyanide
Bano, Huma; Yousuf, Sammer; Acta Crystallographica Section E 71 (2015) o412–; doi:10.1107/S2056989015008816

data_2240753
_publ_section_title
;
 Crystal structure of <i>p</i>-toluenesulfonylmethyl isocyanide
;
_journal_coeditor_code           RZ5158
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o412
_journal_paper_doi               10.1107/S2056989015008816
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H9 N O2 S'
_chemical_formula_moiety         'C9 H9 N O2 S'
_chemical_formula_sum            'C9 H9 N O2 S'
_chemical_formula_weight         195.23
_chemical_name_systematic
;
<i>p</i>-Toluenesulfonylmethyl isocyanide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.342(5)
_cell_length_b                   8.881(2)
_cell_length_c                   4.8462(12)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.93
_cell_volume                     961.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5160
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0557P)^2^+0.1844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                733
_reflns_number_total             955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5158sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               2240753
_cod_database_fobs_code          2240753