Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules
Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa; Acta Crystallographica Section B 72 (2016) 584–592; doi:10.1107/S2052520616008180

data_2107639
_publ_section_title
;
 Self-assembly modes of glycyrrhetinic acid esters in view of the crystal
 packing of related triterpene molecules
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               592
_journal_paper_doi               10.1107/S2052520616008180
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C33 H52 O4'
_chemical_formula_sum            'C33 H52 O4'
_chemical_formula_weight         512.74
_chemical_name_common
;
isopropyl ester of glycyrrhetinic acid
;
_chemical_name_systematic
;
isopropyl-3/b-hydroxy-11-oxoolean-12-en-30-oate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7789(2)
_cell_length_b                   13.0812(3)
_cell_length_c                   18.7845(4)
_cell_measurement_reflns_used    8245
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.08
_cell_measurement_theta_min      4.01
_cell_volume                     2894.36(10)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.1996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15070
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         6.769
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, 2014
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details
;
 Flack x determined using 2089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0910P)^2^+0.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                5231
_reflns_number_total             5719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fx5001sup1.cif
_cod_data_source_block           5
_cod_database_code               2107639
_cod_database_fobs_code          2107639
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              32551
_shelx_res_checksum              97585