Lepidotol A from Mesua lepidota Inhibits Inflammatory and Immune Mediators in Human Endothelial Cells.
Rouger, Caroline; Derbré, Séverine; Charreau, Béatrice; Pabois, Angélique; Cauchy, Thomas; Litaudon, Marc; Awang, Khalijah; Richomme, Pascal; Journal of natural products 78 (2015) 2187–2197; doi:10.1021/acs.jnatprod.5b00222

data_1529458
_publ_section_title
;
 Lepidotol A from Mesua lepidota Inhibits Inflammatory and Immune
 Mediators in Human Endothelial Cells.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              2187
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.jnatprod.5b00222
_journal_volume                  78
_journal_year                    2015
_chemical_formula_moiety         'C29 H32 O5'
_chemical_formula_sum            'C29 H32 O5'
_chemical_formula_weight         460.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-11T17:23:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.274(2)
_cell_length_b                   16.262(1)
_cell_length_c                   12.626(2)
_cell_measurement_reflns_used    10671
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.33
_cell_volume                     4984.0(9)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            52592
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.9399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                2579
_reflns_number_total             5512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np5b00222_si_001.cif
_cod_data_source_block           new
_cod_depositor_comments          'Adding full bibliography for 1529458.cif.'
_cod_database_code               1529458