5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
Paswan, Santosh; Bharty, Manoj K.; Gupta, Sushil K.; Butcher, Ray J.; Jasinski, Jerry P.; IUCrData 1 (2016) x161724–; doi:10.1107/S2414314616017247

data_1544442
_publ_section_title
;
 5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
;
_journal_coeditor_code           SJ4067
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161724
_journal_paper_doi               10.1107/S2414314616017247
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H11 N3 O2'
_chemical_formula_moiety         'C13 H11 N3 O2'
_chemical_formula_sum            'C13 H11 N3 O2'
_chemical_formula_weight         241.25
_chemical_name_systematic
;
5-(2-Methylfuran-3-yl)-<i>N</i>-phenyl-1,3,4-oxadiazol-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 120.415(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8964(16)
_cell_length_b                   5.9156(3)
_cell_length_c                   21.9821(17)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.4670
_cell_measurement_theta_min      4.3830
_cell_volume                     2343.4(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8528
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.708
_diffrn_reflns_theta_min         3.615
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'pale orange-red'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description
;
prismatic
;
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0691P)^2^+0.7747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                2403
_reflns_number_total             3895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4067sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2343.4(3)
_cod_database_code               1544442
_cod_database_fobs_code          1544442
_shelx_hkl_checksum              91485
_shelx_res_checksum              84566