(20<i>S</i>*,24<i>S</i>*)-25-Hydroxy-20,24-epoxy-<i>A</i>-homo-4-oxadammaran-3-one (Chrysura) isolated from the leaves of <i>Walsura chrysogyne</i>
Mahmod, Ilya Iryani; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Ismail, Intan Safinar; Acta Crystallographica Section E 67 (2011) o3296–; doi:10.1107/S1600536811047337

data_2232950
_publ_section_title
;
 (20<i>S</i>*,24<i>S</i>*)-25-Hydroxy-20,24-epoxy-<i>A</i>-homo-4-oxadammaran-3-one
 (Chrysura) isolated from the leaves of <i>Walsura chrysogyne</i>
;
_journal_coeditor_code           SU2332
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3296
_journal_paper_doi               10.1107/S1600536811047337
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H50 O4'
_chemical_formula_moiety         'C30 H50 O4'
_chemical_formula_sum            'C30 H50 O4'
_chemical_formula_weight         474.70
_chemical_name_systematic
;
(20<i>S</i>*,24<i>S</i>*)-25-Hydroxy-20,24-epoxy-<i>A</i>-homo-4-oxadammaran-
3-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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.98810(10)
_cell_length_b                   11.0108(2)
_cell_length_c                   34.9733(7)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      3
_cell_volume                     2691.01(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            48305
_diffrn_reflns_theta_full        69.91
_diffrn_reflns_theta_max         69.91
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.382
_refine_ls_abs_structure_details
'Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876--881'
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0917
_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^)+(0.0677P)^2^+8.7996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                5040
_reflns_number_total             5058
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2332.cif
_cod_data_source_block           I
_cod_database_code               2232950
_cod_database_fobs_code          2232950