Nine undescribed sesquiterpenoids from the aerial parts of Daphne penicillata: cyclooxygenase-2 inhibition, molecular docking, and molecular dynamics studies
Zhao, Peng; Xin, Ben-Song; He, Feng-Ming; Ye, Li; Ma, Zhen-Tao; Hao, Jin-Le; Shi, Rui; He, Xia-Hong; Yao, Guo-Dong; Lin, Bin; Huang, Xiao-Xiao; Song, Shao-Jiang; New Journal of Chemistry 47 (2023) 20890–20899; doi:10.1039/D3NJ04013E

data_7062828
_publ_section_title
;
 Nine undescribed sesquiterpenoids from the aerial parts of Daphne
 penicillata: cyclooxygenase-2 inhibition, molecular docking, and
 molecular dynamics studies
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20890
_journal_page_last               20899
_journal_paper_doi               10.1039/D3NJ04013E
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C15 H27 O2.5'
_chemical_formula_weight         247.28
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-09-12 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                117.896(3)
_cell_angle_beta                 98.197(3)
_cell_angle_gamma                98.285(2)
_cell_formula_units_Z            12
_cell_length_a                   9.9599(5)
_cell_length_b                   23.1869(11)
_cell_length_c                   23.1916(16)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      78.4729
_cell_measurement_theta_min      2.2205
_cell_volume                     4547.1(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1113
_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       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49254
_diffrn_reflns_theta_full        79.48
_diffrn_reflns_theta_max         79.48
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1643
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details
;

Flack x determined using 6372 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.16(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         30623
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0717P)^2^+0.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                22677
_reflns_number_total             30623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04013e3.cif
_cod_data_source_block           LZY9_20211201
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062825--7062828.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C180 H323 O30'
_cod_original_formula_weight         2967.36
_cod_original_formula_units_Z            1
_cod_database_code               7062828
_shelx_res_checksum              70560