3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 4-chlorobenzoate
Zhou, Yong; Cheng, Jing-Li; Zhu, Guo-Nian; Zhao, Jin-Hao; Acta Crystallographica Section E 65 (2009) o2992–; doi:10.1107/S1600536809044109

data_2224429
_publ_section_title
;
 3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl
 4-chlorobenzoate
;
_journal_coeditor_code           SI2216
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2992
_journal_paper_doi               10.1107/S1600536809044109
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H17 Cl3 O4'
_chemical_formula_moiety         'C22 H17 Cl3 O4'
_chemical_formula_sum            'C22 H17 Cl3 O4'
_chemical_formula_weight         451.73
_chemical_name_systematic
;
3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 4-chlorobenzoate
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.1875(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.7979(8)
_cell_length_b                   10.3483(5)
_cell_length_c                   15.0702(8)
_cell_measurement_reflns_used    13096
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2088.33(19)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CrystalStructure and PLATON (Spek, 2009)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.997
_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  0.029
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19403
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       13E1(2)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4756
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 3\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3289
_reflns_number_total             4756
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            si2216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224429
_cod_database_fobs_code          2224429