Hydroxylated Ethacrylic and Tiglic Acid Derivatives from the Stems and Branches of <i>Enkianthus chinensis</i> and Their Potential Anti-inflammatory Activities.
Wang, Hai-Qiang; Ma, Shuang-Gang; Lin, Ming-Bao; Hou, Qi; Ma, Min; Yu, Shi-Shan; Journal of natural products 83 (2020) 2867–2876; doi:10.1021/acs.jnatprod.0c00286

data_1559356
_publ_section_title
;
 Hydroxylated Ethacrylic and Tiglic Acid Derivatives from the Stems and
 Branches of <i>Enkianthus chinensis</i> and Their Potential
 Anti-inflammatory Activities.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2867
_journal_page_last               2876
_journal_paper_doi               10.1021/acs.jnatprod.0c00286
_journal_volume                  83
_journal_year                    2020
_chemical_formula_moiety         'C12 H18 O8'
_chemical_formula_sum            'C12 H18 O8'
_chemical_formula_weight         290.26
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6906(2)
_cell_length_b                   7.5658(3)
_cell_length_c                   30.679(3)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    108.20(10)
_cell_measurement_theta_max      71.1730
_cell_measurement_theta_min      4.3470
_cell_volume                     1320.85(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.20(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9736
_diffrn_measurement_details
;
  1 omega  -33.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -77.0000  120.0000 94

  2 omega   48.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 43

  3 omega   65.00  134.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 69

  4 omega   66.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   38.0000 26

  5 omega   45.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 33

  6 omega   40.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 51

  7 omega   47.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 36

  8 omega   39.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 27

  9 omega   51.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 37

 10 omega   52.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 35

 11 omega  -31.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -57.0000 -150.0000 70

 12 omega   45.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036   57.0000 -150.0000 25

 13 omega  147.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 29

 14 omega   67.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  178.0000   30.0000 40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0462704000
_diffrn_orient_matrix_UB_12      -0.2004470000
_diffrn_orient_matrix_UB_13      0.0021273000
_diffrn_orient_matrix_UB_21      -0.0759517000
_diffrn_orient_matrix_UB_22      -0.0183109000
_diffrn_orient_matrix_UB_23      -0.0480010000
_diffrn_orient_matrix_UB_31      0.2557028000
_diffrn_orient_matrix_UB_32      0.0309646000
_diffrn_orient_matrix_UB_33      -0.0146498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            3889
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.127
_diffrn_reflns_theta_min         5.769
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description
;
;
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 898 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(12)
_refine_ls_extinction_coef       0.0093(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                2351
_reflns_number_total             2479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np0c00286_si_001.cif
_cod_data_source_block           exp_5760
_cod_depositor_comments
'Adding full bibliography for 1559356--1559357.cif.'
_cod_original_cell_volume        1320.87(15)
_cod_database_code               1559356
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.839
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;

;
_shelx_res_checksum              40458
_shelx_hkl_checksum              8725
_olex2_submission_special_instructions 'No special instructions were received'