Novel organic gelators based on pentose derivatized diosgenyl saponins.
Guo, Xiurong; Xin, Guang; He, Shiliang; Wang, Yanyan; Huang, Baozhan; Zhao, Hang; Xing, Zhihua; Chen, Qingming; Huang, Wen; He, Yang; Organic & biomolecular chemistry 11 (2013) 821–827; doi:10.1039/c2ob26898a

data_7152782
_publ_section_title
;
 Novel organic gelators based on pentose derivatized diosgenyl saponins.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              821
_journal_page_last               827
_journal_paper_doi               10.1039/c2ob26898a
_journal_volume                  11
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'H2 O, C32 H50 O7'
_chemical_formula_sum            'C32 H52 O8'
_chemical_formula_weight         564.74
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-14
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                94.504(15)
_cell_angle_beta                 90.801(14)
_cell_angle_gamma                113.293(17)
_cell_formula_units_Z            2
_cell_length_a                   6.6023(12)
_cell_length_b                   6.6337(12)
_cell_length_c                   37.831(6)
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0574
_cell_measurement_theta_min      3.2384
_cell_volume                     1515.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega 16.00 41.20 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 1.1719 -134.0000 -94.0000 84

2 omega 16.00 41.20 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 1.1719 -135.0000 28.0000 84

3 omega -67.00 -22.00 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- -26.2305 135.0000 93.0000 150

4 omega -101.00 -26.00 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- -26.2305 135.0000 -86.0000 250

5 omega -77.00 -51.80 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- -26.2305 135.0000 151.0000 84

6 omega -77.00 -51.80 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- -26.2305 135.0000 -28.0000 84

7 omega 29.00 54.20 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -134.0000 27.0000 84

8 omega 23.00 67.10 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -135.0000 -93.0000 147

9 omega 29.00 54.20 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -134.0000 -94.0000 84

10 omega 30.00 55.20 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -135.0000 28.0000 84

11 omega 30.00 55.20 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -135.0000 -151.0000 84

12 omega 21.00 66.90 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -134.0000 85.0000 153

13 omega -38.00 69.10 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -38.0000 30.0000 357

14 omega -36.00 69.00 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 -38.0000 -150.0000 350

15 omega -55.00 62.00 0.3000 10.0000
omega____ theta____ kappa____ phi______ frames
- 28.5743 0.0000 -60.0000 390
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1042523000
_diffrn_orient_matrix_UB_12      0.0414569000
_diffrn_orient_matrix_UB_13      0.0093658000
_diffrn_orient_matrix_UB_21      -0.0531285000
_diffrn_orient_matrix_UB_22      -0.0113443000
_diffrn_orient_matrix_UB_23      0.0163355000
_diffrn_orient_matrix_UB_31      -0.0047952000
_diffrn_orient_matrix_UB_32      -0.1087141000
_diffrn_orient_matrix_UB_33      0.0000137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            14126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                4060
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26898a.txt
_cod_data_source_block           110724_s5_gxr
_cod_original_cell_volume        1515.3(4)
_cod_database_code               7152782
_chemical_oxdiff_formula         C10H12O3
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32