Crystal structures of 3-methoxy-4-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy}benzonitrile and <i>N</i>-(4-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)acetamide
Lakshmithendral, K.; Archana, K.; Saravanan, K.; Kabilan, S.; Selvanayagam, S.; Acta Crystallographica Section E 74 (2018) 1919–1922; doi:10.1107/S2056989018016754

data_2242771
_publ_section_title
;
 Crystal structures of
 3-methoxy-4-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy}benzonitrile
 and
 <i>N</i>-(4-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)acetamide
;
_journal_coeditor_code           ZQ2243
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1919
_journal_page_last               1922
_journal_paper_doi               10.1107/S2056989018016754
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H14 Cl N3 O3'
_chemical_formula_moiety         'C17 H14 Cl N3 O3'
_chemical_formula_sum            'C17 H14 Cl N3 O3'
_chemical_formula_weight         343.76
_chemical_name_systematic
;
<i>N</i>-(4-{[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)acetamide
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.016(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.240(10)
_cell_length_b                   10.233(3)
_cell_length_c                   7.496(2)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.3
_cell_volume                     3239.6(15)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8758
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.127
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+1.9656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                2733
_reflns_number_total             3650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2243sup1.cif
_cod_data_source_block           II
_cod_database_code               2242771
_cod_database_fobs_code          2242771
_shelx_hkl_checksum              50137
_shelx_res_checksum              64659