2-[3-Acetyl-5-(3,6-dichloropyridin-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate
Song, Qing-Bao; Zhang, Jie; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) o4115–o4117; doi:10.1107/S1600536806033605

data_2210217
_publ_section_title
;2-[3-Acetyl-5-(3,6-dichloropyridin-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl
 acetate
;
_journal_coeditor_code           EZ2027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4115
_journal_page_last               o4117
_journal_paper_doi               10.1107/S1600536806033605
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H13 Cl2 N3 O4'
_chemical_formula_moiety         'C17 H13 Cl2 N3 O4'
_chemical_formula_sum            'C17 H13 Cl2 N3 O4'
_chemical_formula_weight         394.20
_chemical_name_systematic
;
2-[3-Acetyl-5-(3,6-dichloropyridin-2-yl)-2,3-dihydro-1,3,4-oxadiazol-
2-yl]phenyl acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.658(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.839(4)
_cell_length_b                   7.917(3)
_cell_length_c                   19.255(7)
_cell_measurement_reflns_used    7799
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.2
_cell_volume                     1737.8(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45244
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.6091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                3911
_reflns_number_total             3956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1737.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210217
_cod_database_fobs_code          2210217