Diisopropyl 3-[(<i>E</i>)-2-(3,4-dimethoxyphenyl)ethenyl]-5-oxocyclohex-3-ene-1,1-dicarboxylate
Chen, Shifeng; Zhang, Chen; Qi, Jian-feng; Acta Crystallographica Section E 65 (2009) o1183–; doi:10.1107/S160053680901544X

data_2222087
_publ_section_title
;Diisopropyl
 3-[(<i>E</i>)-2-(3,4-dimethoxyphenyl)ethenyl]-5-oxocyclohex-3-ene-1,1-dicarboxylate
;
_journal_coeditor_code           KP2217
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1183
_journal_paper_doi               10.1107/S160053680901544X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H30 O7'
_chemical_formula_moiety         'C24 H30 O7'
_chemical_formula_sum            'C24 H30 O7'
_chemical_formula_weight         430.50
_chemical_name_systematic
;Diisopropyl
 3-[(<i>E</i>)-2-(3,4-dimethoxyphenyl)ethenyl]-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                 104.2488(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.9228(6)
_cell_length_b                   13.3886(7)
_cell_length_c                   20.2009(11)
_cell_measurement_reflns_used    11134
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2339.0(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_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 (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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  0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22350
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.0087(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5332
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                2404
_reflns_number_total             5332
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            kp2217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222087
_cod_database_fobs_code          2222087