1-[5-(3,6-Dichloropyridin-2-yl)-2,2-dimethyl-1,3,4-oxadiazol-3-yl]ethanone
Song, Qing-Bao; Zhang, Jie; Yu Dong; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) o4388–o4390; doi:10.1107/S1600536806035926

data_2210504
_publ_section_title
;
 1-[5-(3,6-Dichloropyridin-2-yl)-2,2-dimethyl-1,3,4-oxadiazol-3-yl]ethanone
;
_journal_coeditor_code           BI2059
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4388
_journal_page_last               o4390
_journal_paper_doi               10.1107/S1600536806035926
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H11 Cl2 N3 O2'
_chemical_formula_moiety         'C11 H11 Cl2 N3 O2'
_chemical_formula_sum            'C11 H11 Cl2 N3 O2'
_chemical_formula_weight         288.13
_chemical_name_systematic
;
1-[5-(3,6-Dichloropyridin-2-yl)-2,2-dimethyl-1,3,4-oxadiazol-3-yl]ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.554(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1149(19)
_cell_length_b                   8.1943(13)
_cell_length_c                   14.122(2)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.9
_cell_volume                     1283.7(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Rigaku Americas Corporation, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC12\k/SATURN724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32711
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.4744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                2887
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1283.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210504
_cod_database_fobs_code          2210504