In Vitro Mechanistic Study of the Anti-inflammatory Activity of a Quinoline Isolated from Spondias pinnata Bark.
Ghate, Nikhil B.; Chaudhuri, Dipankar; Panja, Sourav; Singh, Sudhir S.; Gupta, Gajendra; Lee, Chang Yeon; Mandal, Nripendranath; Journal of natural products 81 (2018) 1956–1961; doi:10.1021/acs.jnatprod.8b00036

data_1553357
_publ_section_title
;
 In Vitro Mechanistic Study of the Anti-inflammatory Activity of a
 Quinoline Isolated from Spondias pinnata Bark.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              1956
_journal_page_last               1961
_journal_paper_doi               10.1021/acs.jnatprod.8b00036
_journal_volume                  81
_journal_year                    2018
_chemical_formula_sum            'C10 H8 N O3'
_chemical_formula_weight         190.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.9530(10)
_cell_angle_beta                 90.989(2)
_cell_angle_gamma                98.977(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7548(6)
_cell_length_b                   7.6045(6)
_cell_length_c                   8.7945(7)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.76
_cell_measurement_theta_min      2.47
_cell_volume                     418.22(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0206
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             198
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
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_refine_ls_R_factor_all          0.0770
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1316P)^2^+0.3863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                1165
_reflns_number_total             1462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np8b00036_si_002.cif
_cod_data_source_block           test7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1553357