Diisopropyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
Bi-Song Wang; Chen Zhang; Li-Ying Yao; Acta Crystallographica Section E 63 (2007) o3535–o3535; doi:10.1107/S1600536807025317

data_2214890
_publ_section_title
;
 Diisopropyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
;
_journal_coeditor_code           WN2144
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3535
_journal_page_last               o3535
_journal_paper_doi               10.1107/S1600536807025317
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H22 O5'
_chemical_formula_moiety         'C15 H22 O5'
_chemical_formula_sum            'C15 H22 O5'
_chemical_formula_weight         282.34
_chemical_name_systematic
;
Diisopropyl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
;
_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                 96.859(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.302(3)
_cell_length_b                   8.909(3)
_cell_length_c                   14.409(6)
_cell_measurement_reflns_used    11337
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1567.9(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.025
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15048
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       16E1(4)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3564
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0011Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2299
_reflns_number_total             3564
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn2144.cif
_cod_data_source_block           I
_cod_original_cell_volume        1568.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214890
_cod_database_fobs_code          2214890