Dragonbloodin A1 and A2: Flavan Trimers and Anti-inflammatory Principles from Sanguis Draconis.
Du, Wen-Ke; Hung, Hsin-Yi; Kuo, Ping-Chung; Hwang, Tsong-Long; Shiu, Ler-Chun; Shiu, Kom-Bei; Lee, E-Jian; Tai, Shih-Huang; Wu, Tian-Shung; Organic letters  (2016) –; doi:10.1021/acs.orglett.6b00593

data_1543113
_publ_section_title
;
 Dragonbloodin A1 and A2: Flavan Trimers and Anti-inflammatory Principles
 from Sanguis Draconis.
;
_journal_name_full               'Organic letters'
_journal_paper_doi               10.1021/acs.orglett.6b00593
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C50 H44 O10'
_chemical_formula_sum            'C50 H44 O10'
_chemical_formula_weight         804.85
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 99.335(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.708(2)
_cell_length_b                   17.744(3)
_cell_length_c                   16.623(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.614
_cell_measurement_theta_min      5.224
_cell_volume                     4571.8(13)
_computing_cell_refinement       'Bruer SMART'
_computing_data_collection       'Bruer SMART'
_computing_data_reduction        'Bruer SMART'
_computing_molecular_graphics    'Bruer SHELXS'
_computing_publication_material  'Bruer SHELXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD rotation images, thick slices'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21019
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1696.0
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.6(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         21019
_refine_ls_number_restraints     751
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+1.8414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                13848
_reflns_number_total             21019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b00593_si_002.cif
_cod_data_source_block           P21_ddbc57b18_0m-sr
_cod_original_cell_volume        4572.2(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1543113