Lupane Triterpenoids from the Stems of Euonymus carnosus.
Zhou, Jian; Li, Chuang-Jun; Yang, Jing-Zhi; Ma, Jie; Li, Yan; Bao, Xiu-Qi; Chen, Xiao-Guang; Zhang, Dan; Zhang, Dong-Ming; Journal of natural products 77 (2014) 276–284; doi:10.1021/np400851k

data_1513358
_publ_section_title
;
 Lupane Triterpenoids from the Stems of Euonymus carnosus.
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              276
_journal_page_last               284
_journal_paper_doi               10.1021/np400851k
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2.5(C H Cl3), C30 H50 O3'
_chemical_formula_sum            'C32.5 H52.5 Cl7.5 O3'
_chemical_formula_weight         757.12
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-02
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7324(5)
_cell_length_b                   23.7833(14)
_cell_length_c                   28.8248(12)
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    98.9
_cell_measurement_theta_max      71.7032
_cell_measurement_theta_min      3.0639
_cell_volume                     7357.6(6)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      98.9
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega  -29.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -80.0000  -14.0000 33

  2 omega  -16.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   53.0000  -15.0000 39

  3 omega   33.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   53.0000  -15.0000 27

  4 omega -111.00  -52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -37.0000  -60.0000 59

  5 omega  -29.00   -4.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  120.0000 25

  6 omega -107.00  -19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -45.0000 -150.0000 88

  7 omega  -32.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000   30.0000 62

  8 omega   -4.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000  150.0000 89

  9 omega   94.00  164.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -120.0000 70

 10 omega   57.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  150.0000 30

 11 omega   65.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 32

 12 omega   65.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 33

 13 omega   93.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0832622000
_diffrn_orient_matrix_UB_12      0.0526679000
_diffrn_orient_matrix_UB_13      -0.0016347000
_diffrn_orient_matrix_UB_21      -0.0909197000
_diffrn_orient_matrix_UB_22      0.0276827000
_diffrn_orient_matrix_UB_23      -0.0344687000
_diffrn_orient_matrix_UB_31      -0.0737136000
_diffrn_orient_matrix_UB_32      0.0255087000
_diffrn_orient_matrix_UB_33      0.0408377000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37856
_diffrn_reflns_theta_full        72.94
_diffrn_reflns_theta_max         72.94
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55035
_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_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         14223
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+8.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                11722
_reflns_number_total             14223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np400851k_si_002.cif
_cod_data_source_block           exp_1486
_cod_original_formula_sum        'C32.50 H52.50 Cl7.50 O3'
_cod_database_code               1513358
_reflns_odcompleteness_completeness 85.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97