A peracetylated glucosyl ester of kaurenic acid
Asiloé J. Mora; Gerzon E. Delgado; Gavin B. M. Vaughan; Patrick Martin; Tomás Visbal; Alfredo Usubillaga; Acta Crystallographica Section E 60 (2004) o334–o336; doi:10.1107/S1600536804002181

data_2203336
_publ_section_title
;
 A peracetylated glucosyl ester of kaurenic acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o334
_journal_page_last               o336
_journal_paper_doi               10.1107/S1600536804002181
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C34 H48 O11'
_chemical_formula_moiety         'C34 H48 O11'
_chemical_formula_sum            'C34 H48 O11'
_chemical_formula_weight         632.72
_chemical_name_systematic
;
(4\a)-Kaur-16-en-18-carbonyl 2,3,4,6-tetra-O-acetyl-\a-D-glucopyranoside
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.578(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3738(8)
_cell_length_b                   7.2254(2)
_cell_length_c                   15.9661(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.273
_cell_measurement_theta_min      2.437
_cell_volume                     1699.82(14)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 and PLATON (Speck, 2000)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.70
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device       'Bruker fixed kappa goniometer'
_diffrn_measurement_method       '\f scan 0.1\% interval'
_diffrn_radiation_monochromator  'double crystal Si'
_diffrn_radiation_source         'Beamline ID-11 ESRF'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.53378
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8193
_diffrn_reflns_theta_full        18.08
_diffrn_reflns_theta_max         18.08
_diffrn_reflns_theta_min         10.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.2167P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2240
_reflns_number_total             2336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203336
_cod_database_fobs_code          2203336