Lithocarpic Acids A-N, 3,4-seco-Cycloartane Derivatives from the Cupules of Lithocarpus polystachyus.
Wang, Hongmin; Ning, Ruonan; Shen, Yu; Chen, Zhenhua; Li, Jinlong; Zhang, Rujun; Leng, Ying; Zhao, Weimin; Journal of natural products 77 (2014) 1910–; doi:10.1021/np500379f

data_1517374
_publ_section_title
;
 Lithocarpic Acids A-N, 3,4-seco-Cycloartane Derivatives from the Cupules
 of Lithocarpus polystachyus.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              1910
_journal_paper_doi               10.1021/np500379f
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'C30 H48 O6'
_chemical_formula_weight         504.68
_chemical_name_systematic
; 
 ? 
;
_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                   7.6982(12)
_cell_length_b                   19.440(3)
_cell_length_c                   21.085(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3155.4(8)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.805
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8637
_diffrn_reflns_theta_full        47.78
_diffrn_reflns_theta_max         47.78
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(11)
_refine_ls_extinction_coef       0.0067(18)
_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   1.407
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.1279
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.3386
_reflns_number_gt                1650
_reflns_number_total             2149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np500379f_si_003.cif
_cod_data_source_block           cu_2013483_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517372--1517374.cif.
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1517374