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_1516826
_publ_section_title
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 Triterpene Lactones from Cultures of Ganoderma sp. KM01.
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_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_compound_source        'Ganoderma sp. KM01'
_chemical_formula_moiety         'C32 H46 O6'
_chemical_formula_sum            'C32 H46 O6'
_chemical_formula_weight         526.69
_chemical_name_common            'Ganodermalactone C'
_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_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   9.26400(10)
_cell_length_b                   10.1610(3)
_cell_length_c                   30.3990(7)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.998
_cell_measurement_theta_min      29.575
_cell_volume                     2861.50(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
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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.
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_computing_publication_material
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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)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.02091
_diffrn_orient_matrix_UB_12      -0.13653
_diffrn_orient_matrix_UB_13      0.11820
_diffrn_orient_matrix_UB_21      0.01250
_diffrn_orient_matrix_UB_22      -0.05081
_diffrn_orient_matrix_UB_23      -0.05647
_diffrn_orient_matrix_UB_31      0.04647
_diffrn_orient_matrix_UB_32      0.00100
_diffrn_orient_matrix_UB_33      0.00938
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.583
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.012(2)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0662P)^2^+0.6710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                5837
_reflns_number_total             7948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np400846k_si_002.cif
_cod_data_source_block           Ganodermalactone-C-cmpd3
_cod_depositor_comments
'Adding full bibliography for 1516826--1516828.cif.'
_cod_database_code               1516826
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H19A,H19B,H19C} of C19, {H30A,H30B,H30C} of C30, {H29A,
  H29B,H29C} of C29, {H18A,H18B,H18C} of C18, {H22A,H22B,H22C} of C22, {H32A,
  H32B,H32C} of C32, All C(H,H) groups
 At 1.5 times of:
  {H27A,H27B,H27C} of C27
2.a Riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5), C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B),
 C14(H14A,H14B), C19(H19A,H19B,H19C), C15(H15A,H15B), C28(H28A,H28B), C17(H17),
 C16(H16A,H16B), C18(H18A,H18B,H18C), C21(H21), C20(H20), C24(H24), C23(H23A,
 H23B), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C22(H22A,H22B,H22C), C32(H32A,
 H32B,H32C)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
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_shelx_hkl_checksum              43563
_shelx_res_checksum              14066
_shelxl_version_number           2013-4