2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole
Limbach, Daniel; Detert, Heiner; Schollmeyer, Dieter; IUCrData 1 (2016) x161782–; doi:10.1107/S241431461601782X

data_1544546
_publ_section_title
;
 2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole
;
_journal_coeditor_code           SU4093
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161782
_journal_paper_doi               10.1107/S241431461601782X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H14 Cl N3 O4'
_chemical_formula_moiety         'C17 H14 Cl N3 O4'
_chemical_formula_sum            'C17 H14 Cl N3 O4'
_chemical_formula_weight         359.76
_chemical_name_systematic
;
2-(4-Chloro-2-nitrophenyl)-5-[4-(propyloxy)phenyl]-1,3,4-oxadiazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.911(5)
_cell_angle_beta                 91.311(5)
_cell_angle_gamma                107.224(5)
_cell_formula_units_Z            2
_cell_length_a                   7.5691(5)
_cell_length_b                   7.7907(5)
_cell_length_c                   14.9040(10)
_cell_measurement_reflns_used    8906
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.81
_cell_volume                     818.06(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 1996)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 1996)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 1996)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7659
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.072
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3221
_reflns_number_total             3942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4093sup1.cif
_cod_data_source_block           I
_cod_database_code               1544546
_cod_database_fobs_code          1544546
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              63888
_shelx_res_checksum              64187