Arjunglucoside I chloromethane 0.25-solvate monohydrate
Parvez, Masood; Atta-ur-Rahman; Choudhary, Iqbal M.; Zareen, Seema; Akhtar, Nadeem M.; Shujaat, Shahida; Ngounou, F. N.; Acta Crystallographica Section E 60 (2004) o2130–o2132; doi:10.1107/S1600536804026546

data_2204542
_publ_section_title
;
 Arjunglucoside I chloromethane 0.25-solvate monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2130
_journal_page_last               o2132
_journal_paper_doi               10.1107/S1600536804026546
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C36 H58 O11, 0.25C H3 Cl, H2 O1'
_chemical_formula_moiety         'C36 H58 O11, 0.25C H3 Cl, H2 O1'
_chemical_formula_sum            'C36.25 H60.75 Cl0.25 O12'
_chemical_formula_weight         697.46
_chemical_name_common            'arjunglucoside I'
_chemical_name_systematic
;
\b-D-Glucopyranosyl 2\a,3\b,19\a,23-tetrahydroxyolean-12-en-28-oate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.103(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.241(9)
_cell_length_b                   7.441(2)
_cell_length_c                   16.290(7)
_cell_measurement_reflns_used    7564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.8
_cell_volume                     3609(2)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7564
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         3.8
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+2.40P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                3817
_reflns_number_total             4380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6299.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2204542
_cod_database_fobs_code          2204542