Six new triterpenoids with anti-inflammatory activity from Gypsophila oldhamiana
Sun, Haoyi; Zhao, Tingting; Liu, Lei; Mu, Xiaodong; Sun, Jingyong; New Journal of Chemistry 46 (2022) 17834–17840; doi:10.1039/D2NJ02906E

data_7061777
_publ_section_title
;
 Six new triterpenoids with anti-inflammatory activity from Gypsophila
 oldhamiana
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17834
_journal_page_last               17840
_journal_paper_doi               10.1039/D2NJ02906E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C30 H46 O4'
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_audit_update_record
;
2022-04-28 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.1985
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_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.902
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_refine_diff_density_min         -0.652
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_refine_ls_abs_structure_details
;
 Flack x determined using 564 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4042
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.1795
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_refine_ls_shift/su_max          1.875
_refine_ls_shift/su_mean         0.158
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.3047
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_reflns_number_gt                2373
_reflns_number_total             4042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02906e4.cif
_cod_data_source_block           cu_2019112001_0m_a
_cod_depositor_comments          'Adding full bibliography for 7061777.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7061777
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66874