α-Glucosidase Inhibition and Antihyperglycemic Activity of Phenolics from the Flowers of Edgeworthia gardneri.
Ma, Yan-Yan; Zhao, Deng-Gao; Zhou, Ai-Yu; Zhang, Yu; Du, Zhiyun; Zhang, Kun; Journal of agricultural and food chemistry 63 (2015) 8162–8169; doi:10.1021/acs.jafc.5b03081

data_1531043
_publ_section_title
;
 \a-Glucosidase Inhibition and Antihyperglycemic Activity of Phenolics
 from the Flowers of Edgeworthia gardneri.
;
_journal_issue                   37
_journal_name_full               'Journal of agricultural and food chemistry'
_journal_page_first              8162
_journal_page_last               8169
_journal_paper_doi               10.1021/acs.jafc.5b03081
_journal_volume                  63
_journal_year                    2015
_chemical_formula_moiety         'C19 H16 O7'
_chemical_formula_sum            'C19 H16 O7'
_chemical_formula_weight         356.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.431(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7352(17)
_cell_length_b                   8.7127(9)
_cell_length_c                   14.2158(12)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    293.18(10)
_cell_measurement_theta_max      24.0590
_cell_measurement_theta_min      3.6320
_cell_volume                     1661.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.18(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -18.00   12.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000   30.0000 20

  2 omega  -51.00   93.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854    0.0000  -30.0000 96

  3 omega   19.00   67.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000    0.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0334405000
_diffrn_orient_matrix_UB_12      -0.0566761000
_diffrn_orient_matrix_UB_13      -0.0027848000
_diffrn_orient_matrix_UB_21      -0.0393659000
_diffrn_orient_matrix_UB_22      -0.0345747000
_diffrn_orient_matrix_UB_23      -0.0424315000
_diffrn_orient_matrix_UB_31      0.0111409000
_diffrn_orient_matrix_UB_32      0.0471879000
_diffrn_orient_matrix_UB_33      -0.0345141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6321
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0676P)^2^+0.3344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                1583
_reflns_number_total             3264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jf5b03081_si_001.cif
_cod_data_source_block           myy_2
_cod_depositor_comments          'Adding full bibliography for 1531043.cif.'
_cod_original_cell_volume        1661.6(3)
_cod_database_code               1531043
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C15(H15), C4(H4A), C14(H14), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_date_sample_data_collection 2015-05-19
_olex2_submission_special_instructions 'No special instructions were received'