Limonoids from the seeds of the marine mangrove Xylocarpus granatum.
Yin, Sheng; Wang, Xiao-Ning; Fan, Cheng-Qi; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min; Journal of natural products 70 (2007) 682–685; doi:10.1021/np060632k

data_1505225
_publ_section_title
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 Limonoids from the seeds of the marine mangrove Xylocarpus granatum.
;
_journal_issue                   4
_journal_name_full               'Journal of natural products'
_journal_page_first              682
_journal_page_last               685
_journal_paper_doi               10.1021/np060632k
_journal_volume                  70
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H44 O15, 2(H2 O1)'
_chemical_formula_sum            'C35 H48 O17'
_chemical_formula_weight         740.73
_chemical_melting_point          494
_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                 96.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8338(13)
_cell_length_b                   12.2421(15)
_cell_length_c                   14.0333(16)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.936
_cell_measurement_theta_min      4.427
_cell_volume                     1849.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10031
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53641
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             788
_exptl_crystal_preparation       methanol
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.387
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         3791
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                2627
_reflns_number_total             3791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np060632ksi20061220_104208.cif
_cod_data_source_block           cd26512
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1505225