Diterpenoid glycosides from the bitter fern Gleichenia quadripartita.
Socolsky, Cecilia; Asakawa, Yoshinori; Bardón, Alicia; Journal of natural products 70 (2007) 1837–1845; doi:10.1021/np070119m

data_1505230
_publ_section_title
;
 Diterpenoid glycosides from the bitter fern Gleichenia quadripartita.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              1837
_journal_page_last               1845
_journal_paper_doi               10.1021/np070119m
_journal_volume                  70
_journal_year                    2007
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C32 H56 O11 '
_chemical_formula_sum            'C32 H56 O11'
_chemical_formula_weight         616.789
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.617(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.136(2)
_cell_length_b                   11.655(3)
_cell_length_c                   15.148(4)
_cell_measurement_temperature    298
_cell_volume                     1965.9(8)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.03784
_diffrn_orient_matrix_UB_12      0.01351
_diffrn_orient_matrix_UB_13      -0.07461
_diffrn_orient_matrix_UB_21      0.00100
_diffrn_orient_matrix_UB_22      -0.08814
_diffrn_orient_matrix_UB_23      -0.01481
_diffrn_orient_matrix_UB_31      -0.05927
_diffrn_orient_matrix_UB_32      0.00328
_diffrn_orient_matrix_UB_33      -0.02780
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5634
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Cylinder (Maslen, 1992)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       0.051(8)
_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   1.023
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0755
_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^)+(0.1339P)^2^+0.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                2269
_reflns_number_total             3473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np070119msi20070329_064017.cif
_cod_data_source_block           global
_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_cell_volume        1965.9(9)
_cod_original_sg_symbol_H-M      'P 21          '
_cod_original_formula_sum        'C32 H56 O11 '
_cod_database_code               1505230