Glucosilate kaurenoic acid sesquihydrate
Huertas, Angelica; Vega, Daniel; Rodriguez, Jairo Arbey; Rojas, Carlos; Torrenegra, Ruben; Rodriguez, Oscar; Acta Crystallographica Section E 63 (2007) o4880–o4880; doi:10.1107/S1600536807059727

data_2216614
_publ_section_title
;
 Glucosilate kaurenoic acid sesquihydrate
;
_journal_coeditor_code           LH2520
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4880
_journal_page_last               o4880
_journal_paper_doi               10.1107/S1600536807059727
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H42 O9, 1.5H2 O'
_chemical_formula_moiety         'C26 H42 O9, 1.5(H2 O)'
_chemical_formula_sum            'C26 H45 O10.5'
_chemical_formula_weight         525.62
_chemical_melting_point          240
_chemical_name_common            'glucosilate kaurenoic acid 1.5-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.52(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.36(2)
_cell_length_b                   7.365(4)
_cell_length_c                   11.076(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     2676(3)
_computing_cell_refinement
;
MSC/AFC6S Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_collection
;
MSC/AFC6S Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_reduction
;
MSC/AFC6S Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 1994)'
_computing_publication_material
'SHELXTL-PC, WinGX (Farrugia, 1999) and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'AFC6 Rigaku Diffractometer'
_diffrn_measurement_method       '\w 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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.2187
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3120
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2330
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1157P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                1222
_reflns_number_total             2559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2520.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_space_group_crystal_system' 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        2675(3)
_cod_original_formula_sum        'C26 H45 O10.50'
_cod_database_code               2216614
_cod_database_fobs_code          2216614