Methyl (3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>)-1,3-dioxo-7-phenyl-1,3,3a,4,7,7a-hexahydro-4-isobenzofurancarboxylate
Monika Mukherjee; Alok K. Mukherjee; M. Helliwell; J. R. Helliwell; Acta Crystallographica Section C 50 (1994) 1485–1487; doi:10.1107/S0108270194002258

data_2010047
_publ_section_title
;Methyl
 (3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>)-1,3-dioxo-7-phenyl-1,3,3a,4,7,7a-hexahydro-4-isobenzofurancarboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1485
_journal_page_last               1487
_journal_paper_doi               10.1107/S0108270194002258
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H14 O5'
_chemical_formula_sum            'C16 H14 O5'
_chemical_formula_weight         286.27
_chemical_name_systematic
;
methyl (3aR,4R,7S,7aS)-1,3-dioxo-7-phenyl-3a,4,7,7a-tetrahydro-4-
isobenzofuranylmethanoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.819(3)
_cell_length_b                   10.364(2)
_cell_length_c                   13.706(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2724.4(9)
_computing_cell_refinement       'AFC-5 software'
_computing_data_collection       'AFC-5 software'
_computing_data_reduction        'AFC-5 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN88 (Debaerdemaker et al., 1988)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5 diffractometer'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2037
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        7.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.162
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.157
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_obs          0.0512
_refine_ls_shift/esd_max         -0.169
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(Fo^2^) + (0.0680P)^2^ + 1.3963P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1582
_refine_ls_wR_factor_obs         0.1288
_reflns_number_observed          1744
_reflns_number_total             2037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1094.cif
_cod_data_source_block           alge
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010047