Xyloccensin L
Feng, Gang; Zhang, Jing; Li, Jun; Satyanandamurty, Tirumani; Wu, Jun; Acta Crystallographica Section E 66 (2010) o2111–o2112; doi:10.1107/S1600536810028527

data_2226853
_publ_section_title
;
 Xyloccensin L
;
_journal_coeditor_code           EZ2224
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2111
_journal_page_last               o2112
_journal_paper_doi               10.1107/S1600536810028527
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H40 O10'
_chemical_formula_moiety         'C32 H40 O10'
_chemical_formula_sum            'C32 H40 O10'
_chemical_formula_weight         584.64
_chemical_name_common            'Xyloccensin L'
_chemical_name_systematic
;
(1<i>R</i>,4a<i>R</i>,4b<i>S</i>,5a<i>R</i>,6a<i>R</i>,9<i>R</i>,
10<i>S</i>,10a<i>S</i>,10b<i>R</i>,12a<i>R</i>,13<i>R</i>)-1-(furan-3-yl)-
6a-hydroxy-10-(2-methoxy-2-oxoethyl)-9,10a,12a-trimethyl-3-oxododecahydro-
1<i>H</i>,3<i>H</i>,5a<i>H</i>-6,9-methanoisochromeno[6,5-
<i>f</i>]oxireno[<i>g</i>]chromen-13-yl (2<i>E</i>)-2-methylbut-2-enoate
;
_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                   8.3859(4)
_cell_length_b                   11.0454(5)
_cell_length_c                   31.0799(13)
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.26
_cell_volume                     2878.8(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14701
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3202
_reflns_number_total             3569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2224.cif
_cod_data_source_block           I
_cod_database_code               2226853
_cod_database_fobs_code          2226853