3-(2,4-Dichloro-5-isopropyloxyphenyl)-5-<i>tert</i>-butyl-1,3,4-oxadiazol-2-one
Guo-Lin Zhang; Acta Crystallographica Section E 62 (2006) o1556–o1557; doi:10.1107/S1600536806010129

data_2208524
_publ_section_title
3-(2,4-Dichloro-5-isopropyloxyphenyl)-5-<i>tert</i>-butyl-1,3,4-oxadiazol-2-one
_journal_coeditor_code           BT2034
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1556
_journal_page_last               o1557
_journal_paper_doi               10.1107/S1600536806010129
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H18 Cl2 N2 O3'
_chemical_formula_moiety         'C15 H18 Cl2 N2 O3'
_chemical_formula_sum            'C15 H18 Cl2 N2 O3'
_chemical_formula_weight         345.22
_chemical_name_systematic
3-(2,4-Dichloro-5-isopropyloxyphenyl)-5-<i>tert</i>-butyl-1,3,4-oxadiazol-2-one
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.135(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.700(4)
_cell_length_b                   11.068(4)
_cell_length_c                   16.514(8)
_cell_measurement_reflns_used    11821
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1768.3(13)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16776
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             720.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       68E1(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4042
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 1.1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2237
_reflns_number_total             4042
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bt2034.cif
_cod_data_source_block           I
_cod_original_cell_volume        1768.2(13)
_cod_database_code               2208524
_cod_database_fobs_code          2208524