Triterpene Lactones from Cultures of Ganoderma sp. KM01.
Lakornwong, Waranya; Kanokmedhakul, Kwanjai; Kanokmedhakul, Somdej; Kongsaeree, Palangpon; Prabpai, Samran; Sibounnavong, Phoutthasone; Soytong, Kasem; Journal of natural products 77 (2014) 1545–1553; doi:10.1021/np400846k

data_1516828
_publ_section_title
;
 Triterpene Lactones from Cultures of Ganoderma sp. KM01.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1545
_journal_page_last               1553
_journal_paper_doi               10.1021/np400846k
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H36 O6'
_chemical_formula_sum            'C30 H36 O6'
_chemical_formula_weight         492.59
_chemical_name_common            'Ganodermalactone H'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1300(3)
_cell_length_b                   15.5750(11)
_cell_length_c                   22.9690(15)
_cell_measurement_temperature    298(2)
_cell_volume                     2550.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.755
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '135mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0399981
_diffrn_orient_matrix_UB_12      -0.0383182
_diffrn_orient_matrix_UB_13      -0.0326514
_diffrn_orient_matrix_UB_21      -0.0853362
_diffrn_orient_matrix_UB_22      -0.0315771
_diffrn_orient_matrix_UB_23      0.0271138
_diffrn_orient_matrix_UB_31      -0.1038577
_diffrn_orient_matrix_UB_32      0.0407030
_diffrn_orient_matrix_UB_33      -0.0097036
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.755
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2010
_diffrn_reflns_point_group_measured_fraction_full 0.433
_diffrn_reflns_point_group_measured_fraction_max 0.566
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.995
_diffrn_reflns_theta_min         1.773
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1056
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   4(2)
_refine_ls_extinction_coef       0.0113(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+2.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1735
_reflns_number_total             2010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np400846k_si_002.cif
_cod_data_source_block           Ganodermalactone-H-cmpd8
_cod_depositor_comments
'Adding full bibliography for 1516826--1516828.cif.'
_cod_database_code               1516828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30A,H30B,H30C} of C30, {H29A,H29B,H29C} of C29, {H18A,
  H18B,H18C} of C18, {H23A,H23B,H23C} of C23, All C(H,H) groups
 At 1.5 times of:
  {H28A,H28B,H28C} of C28
2.a Riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6A,H6B), C13(H13A,H13B), C14(H14), C15(H15A,H15B),
  C16(H16A,H16B), C17(H17), C20(H20), C19(H19), C18(H18A,H18B,H18C), C23(H23A,
 H23B,H23C), C22(H22), C7(H7A,H7B), C25(H25), C24(H24A,H24B), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
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_shelx_hkl_checksum              27584
_shelx_res_checksum              61803
_shelxl_version_number           2013-4