3-(<i>p</i>-Anisyl)sydnone
Fun, Hoong-Kun; Goh, Jia Hao; Nithinchandra; Kalluraya, B.; Acta Crystallographica Section E 66 (2010) o3252–; doi:10.1107/S1600536810047422

data_2228545
_publ_section_title
;
 3-(<i>p</i>-Anisyl)sydnone
;
_journal_coeditor_code           RZ2524
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3252
_journal_paper_doi               10.1107/S1600536810047422
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H8 N2 O3'
_chemical_formula_moiety         'C9 H8 N2 O3'
_chemical_formula_sum            'C9 H8 N2 O3'
_chemical_formula_weight         192.17
_chemical_name_common
;
3-(<i>p</i>-Anisyl)sydnone
;
_chemical_name_systematic
;
3-(4-methoxyphenyl)-1,2,3-oxadiazol-3-ium-5-olate
;
_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
_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                   7.0505(2)
_cell_length_b                   9.8220(3)
_cell_length_c                   12.0934(3)
_cell_measurement_reflns_used    2851
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      3.37
_cell_volume                     837.47(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7384
_diffrn_reflns_theta_full        32.68
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0608P)^2^+0.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1577
_reflns_number_total             1760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2524.cif
_cod_data_source_block           I
_cod_database_code               2228545
_cod_database_fobs_code          2228545