3,7-Dideacetylkhivorin
Zhang, Huaping; VanDerveer, Don; Chen, Feng; Wang, Xi; Wargovich, Michael J.; Acta Crystallographica Section E 63 (2007) o4162–o4162; doi:10.1107/S1600536807046363

data_2215475
_publ_section_title
;
 3,7-Dideacetylkhivorin
;
_journal_coeditor_code           FL2161
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4162
_journal_page_last               o4162
_journal_paper_doi               10.1107/S1600536807046363
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H38 O8'
_chemical_formula_moiety         'C28 H38 O8'
_chemical_formula_sum            'C28 H38 O8'
_chemical_formula_weight         502.58
_chemical_name_common            3,7-dideacetylkhivorin
_chemical_name_systematic
;
1\a-acetyloxy-14,15\b:21,23-diepoxy-3\a,7\a-dihydroxy-4,4,8-trimethyl-D-\
<i>homo</i>-24-<i>nor</i>-17-oxochola-20,22-dien-16-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.907(2)
_cell_length_b                   14.200(3)
_cell_length_c                   17.391(4)
_cell_measurement_reflns_used    12261
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.6806
_cell_measurement_theta_min      1.8512
_cell_volume                     2693.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'PLATON (Spek,2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Rigaku Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23488
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku/MSC, 2006)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[s^2^(Fo^2^)+(0.0630P)^2^+0.4442P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2485
_reflns_number_total             2711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
  Removed the _chemical_melting_point data item since it had a malformed value.

  Antanas Vaitkus,
  2019-03-01
;
_cod_original_cell_volume        2693.5(9)
_cod_database_code               2215475
_cod_database_fobs_code          2215475