2-Chloro-5-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)pyridine
Ji, Hao; Xu, Xu-Dong; Acta Crystallographica Section E 67 (2011) o3490–; doi:10.1107/S1600536811050410

data_2232942
_publ_section_title
;
 2-Chloro-5-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)pyridine
;
_journal_coeditor_code           RZ2672
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3490
_journal_paper_doi               10.1107/S1600536811050410
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H12 Cl N3 O2 S'
_chemical_formula_moiety         'C15 H12 Cl N3 O2 S'
_chemical_formula_sum            'C15 H12 Cl N3 O2 S'
_chemical_formula_weight         333.80
_chemical_name_systematic
;
2-Chloro-5-({[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)pyridine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   12.311(2)
_cell_length_b                   8.1229(15)
_cell_length_c                   29.956(6)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4.2
_cell_volume                     2995.6(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker SMART APEX area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5300
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1514
_reflns_number_total             2730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2672.cif
_cod_data_source_block           I
_cod_database_code               2232942
_cod_database_fobs_code          2232942