2-(Acetylsulfanyl)pyridine <i>N</i>-oxide
Samuel Robinson Jebas; Thailampillai Balasubramanian; Balasingh Ravidurai; Sudalaiandi Kumaresan; Acta Crystallographica Section E 61 (2005) o2677–o2678; doi:10.1107/S1600536805022415

data_2206530
_publ_section_title
;
 2-(Acetylsulfanyl)pyridine <i>N</i>-oxide
;
_journal_coeditor_code           RZ6099
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2677
_journal_page_last               o2678
_journal_paper_doi               10.1107/S1600536805022415
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H7 N O3 S'
_chemical_formula_moiety         'C7 H7 N O3 S'
_chemical_formula_sum            'C7 H7 N O3 S'
_chemical_formula_weight         185.20
_chemical_melting_point          482
_chemical_name_systematic
;
2-(Acetylsulfanyl)pyridine N-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.06(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.826(4)
_cell_length_b                   13.596(2)
_cell_length_c                   11.990(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    303
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1566.4(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius MACH3 sealed-tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3186
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.075P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                1546
_reflns_number_total             2751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6099.cif
_cod_data_source_block           I
_cod_original_cell_volume        1566.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206530
_cod_database_fobs_code          2206530