Pallidol hexaacetate ethyl acetate monosolvate
Mao, Qinyong; Taylor, Dennis K.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1155–o1156; doi:10.1107/S160053681301708X

data_2238267
_publ_section_title
;
 Pallidol hexaacetate ethyl acetate monosolvate
;
_journal_coeditor_code           SU2614
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1155
_journal_page_last               o1156
_journal_paper_doi               10.1107/S160053681301708X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C40 H34 O12, C4 H8 O2'
_chemical_formula_moiety         'C40 H34 O12, C4 H8 O2'
_chemical_formula_sum            'C44 H42 O14'
_chemical_formula_weight         794.78
_chemical_name_common
;
Pallidol hexaacetate ethyl acetate monosolvate
;
_chemical_name_systematic
'(+-)-(4b<i>R</i>,5<i>R</i>,9b<i>R</i>,10<i>R</i>)-5,10-Bis[4-(acetyloxy)phenyl]-4b,5,9b,10-tetrahydroindeno[2,1-<i>a</i>]indene-1,3,6,8-tetrayl tetraacetate ethyl acetate monosolvate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.14950(10)
_cell_length_b                   12.74390(10)
_cell_length_c                   24.0386(2)
_cell_measurement_reflns_used    19786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2778
_cell_measurement_theta_min      3.7037
_cell_volume                     3996.65(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27173
_diffrn_reflns_theta_full        74.40
_diffrn_reflns_theta_max         74.40
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+2.6990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3714
_reflns_number_total             4029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2614.cif
_cod_data_source_block           I
_cod_original_cell_volume        3996.65(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238267
_cod_database_fobs_code          2238267