Tetracyclic terpenoids from Dasyscyphus niveus, dasyscyphins D and E.
Liermann, Johannes C.; Kolshorn, Heinz; Anke, Heidrun; Thines, Eckhard; Opatz, Till; Journal of natural products 71 (2008) 1654–1656; doi:10.1021/np800355a

data_1504465
_publ_section_title
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 Tetracyclic terpenoids from Dasyscyphus niveus, dasyscyphins D and E.
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_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              1654
_journal_page_last               1656
_journal_paper_doi               10.1021/np800355a
_journal_volume                  71
_journal_year                    2008
_chemical_formula_sum            'C23 H36 O3'
_chemical_formula_weight         360.52
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   16.4914(18)
_cell_length_b                   19.995(4)
_cell_length_c                   6.3990(13)
_cell_measurement_temperature    193(2)
_cell_volume                     2110.0(6)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1574
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4999
_diffrn_reflns_theta_full        69.95
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_process_details   'Corinc (Dr\"ager, 1971)'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2617
_refine_ls_wR_factor_ref         0.3326
_reflns_number_gt                2124
_reflns_number_total             3691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np800355a_si_002.cif
_cod_data_source_block           asa79
_cod_database_code               1504465