5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-oxadiazole
Baral, Nilofar; Nayak, Sabita; Pal, Satyanarayan; Mohapatra, Seetaram; IUCrData 3 (2018) x180129–; doi:10.1107/S2414314618001293

data_1548830
_publ_section_title
;
 5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-oxadiazole
;
_journal_coeditor_code           SJ4155
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180129
_journal_paper_doi               10.1107/S2414314618001293
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H11 Cl N2 O2'
_chemical_formula_moiety         'C17 H11 Cl N2 O2'
_chemical_formula_sum            'C17 H11 Cl N2 O2'
_chemical_formula_weight         310.73
_chemical_name_systematic
;
5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.035(3)
_cell_angle_beta                 80.227(3)
_cell_angle_gamma                79.352(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7208(4)
_cell_length_b                   8.7703(3)
_cell_length_c                   9.6278(4)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.36
_cell_volume                     712.65(5)
_computing_cell_refinement
;
SAINT (Bruker 2014
;
_computing_data_collection
;
APEX2 (Bruker 2014)
;
_computing_data_reduction
;
SAINT (Bruker 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON (Spek
2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.148
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0629P)^2^+0.0537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2452
_reflns_number_total             3518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4155sup1.cif
_cod_data_source_block           I
_cod_database_code               1548830
_cod_database_fobs_code          1548830
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              68119
_shelx_res_checksum              60051