Crystal structure of 5-(furan-2-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
Paswan, Santosh; Bharty, Manoj K.; Kumari, Sanyucta; Gupta, Sushil K.; Singh, Nand K.; Acta Crystallographica Section E 71 (2015) o880–o881; doi:10.1107/S2056989015019453

data_2241240
_publ_section_title
;
 Crystal structure of
 5-(furan-2-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
;
_journal_coeditor_code           HB7522
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o880
_journal_page_last               o881
_journal_paper_doi               10.1107/S2056989015019453
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H9 N3 O2'
_chemical_formula_moiety         'C12 H9 N3 O2'
_chemical_formula_sum            'C12 H9 N3 O2'
_chemical_formula_weight         227.22
_chemical_name_systematic
;
5-(Furan-2-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.195(3)
_cell_length_b                   5.6162(8)
_cell_length_c                   14.958(3)
_cell_measurement_reflns_used    594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9947
_cell_measurement_theta_min      3.1184
_cell_volume                     1060.0(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4305
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.059
_diffrn_reflns_theta_min         3.229
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                1057
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7522sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1060.0(3)
_cod_database_code               2241240
_cod_database_fobs_code          2241240
_shelx_hkl_checksum              1154
_shelx_res_checksum              52197