3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 2-(4-chlorophenyl)-3-methylbutyrate
Yu, Chuan-Ming; Zhou, Yong; Cheng, Jing-Li; Zhao, Jin-Hao; Acta Crystallographica Section E 65 (2009) o183–; doi:10.1107/S1600536808043043

data_2220556
_publ_section_title
;
 3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl
 2-(4-chlorophenyl)-3-methylbutyrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o183
_journal_paper_doi               10.1107/S1600536808043043
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H31 Cl O4'
_chemical_formula_moiety         'C28 H31 Cl O4'
_chemical_formula_sum            'C28 H31 Cl O4'
_chemical_formula_weight         467.00
_chemical_name_systematic
;
3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl
2-(4-chlorophenyl)-3-methylbutyrate
;
_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                 113.9567(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.9224(11)
_cell_length_b                   14.2735(12)
_cell_length_c                   14.3209(11)
_cell_measurement_reflns_used    11287
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2600.7(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC, 2002) and Larson (1970)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_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  0.054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25138
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       28E1(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 1.12\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2647
_reflns_number_total             5906
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220556
_cod_database_fobs_code          2220556