Pseudoguaianelactones A-C: three unusual sesquiterpenoids from Lindera glauca with anti-inflammatory activities by inhibiting the LPS-induced expression of iNOS and COX-2.
Ruan, Qing-Feng; Jiang, Shi-Qin; Zheng, Xiao-Yun; Tang, Yu-Qian; Yang, Bao; Yi, Tao; Jin, Jing; Cui, Hui; Zhao, Zhongxiang; Chemical communications (Cambridge, England) 56 (2020) 1517–1520; doi:10.1039/c9cc09159a

data_7125698
_publ_section_title
;
 Pseudoguaianelactones A-C: three unusual sesquiterpenoids from Lindera
 glauca with anti-inflammatory activities by inhibiting the LPS-induced
 expression of iNOS and COX-2.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1517
_journal_page_last               1520
_journal_paper_doi               10.1039/c9cc09159a
_journal_volume                  56
_journal_year                    2020
_chemical_compound_source        'Lindera glauca?Lindera?Lauraceae'
_chemical_formula_moiety         'C15 H22 O3'
_chemical_formula_sum            'C15 H22 O3'
_chemical_formula_weight         250.32
_chemical_melting_point          413.1(10)
_chemical_name_common            'Guaianelactone A'
_chemical_name_systematic
(1S,3aR,4R,7R,8aS)-4-hydroxy-1,4-dimethyl-9-methyleneoctahydro-1H-3a,7-(epoxyethano)azulen-10-one
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-04 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.79540(10)
_cell_length_b                   10.61320(10)
_cell_length_c                   16.87830(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2629.93(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53491
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         2.995
_exptl_absorpt_coefficient_mu    0.692
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate/methanol (9:1)'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 4608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         10381
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0462P)^2^+0.3345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10096
_reflns_number_total             10381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09159a2.cif
_cod_data_source_block           zhaozhx_shj_181120
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '412.15-414.15' was changed
to '413.1(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7125698--7125699.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7125698
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              76165