Crystal structure of (E)-resveratrol 3-O-β-D-xylopyranoside, C19H22O8
Tang, Qing; Li, Huan-Yong; Wu, Zhong-Nan; Yan, Ming; Zhang, Yu-Bo; Li, Yao-Lan; Wang, Guo-Cai; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 367–368; doi:10.1515/ncrs-2020-0554

data_8104833
_publ_section_title
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 Crystal structure of (E)-resveratrol 3-O-\b-D-xylopyranoside, C19H22O8
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              367
_journal_page_last               368
_journal_paper_doi               10.1515/ncrs-2020-0554
_journal_volume                  236
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H20 O7, H2 O'
_chemical_formula_sum            'C19 H22 O8'
_chemical_formula_weight         378.37
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.63150(10)
_cell_length_b                   9.4846(3)
_cell_length_c                   39.7929(11)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.0120
_cell_measurement_theta_min      4.4250
_cell_volume                     1748.02(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
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List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w   -115.00 -16.00   0.75    0.75    --  -40.73 -37.00-120.00  132
  2  \w    -82.00  38.00   0.75    0.75    --  -40.73  19.00  60.00  160
  3  \w     79.00 148.00   0.75    0.75    --  107.58  30.00-150.00   92
  4  \w     89.00 148.25   0.75    0.75    --  107.58  30.00 150.00   79
  5  \w     81.00 132.00   0.75    0.75    --  107.58 -45.00 -30.00   68
  6  \w     76.00 172.00   0.75    0.75    --  107.58  77.00 -90.00  128
  7  \w    111.00 173.25   0.75    0.75    --  107.58 125.00  90.00   83
  8  \w    132.00 169.50   0.75    0.75    --  107.58 125.00   0.00   50
  9  \w     53.00 105.50   0.75    0.75    --  107.58 -94.00  30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.3025884000
_diffrn_orient_matrix_UB_12      0.0568076000
_diffrn_orient_matrix_UB_13      0.0087295000
_diffrn_orient_matrix_UB_21      0.0253458000
_diffrn_orient_matrix_UB_22      -0.0640804000
_diffrn_orient_matrix_UB_23      0.0354575000
_diffrn_orient_matrix_UB_31      0.1354543000
_diffrn_orient_matrix_UB_32      0.1380958000
_diffrn_orient_matrix_UB_33      0.0128620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6494
_diffrn_reflns_theta_full        67.41
_diffrn_reflns_theta_max         67.41
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.4748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3118
_reflns_number_total             3156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_j_ncrs-2020-0554_suppl.cif
_cod_data_source_block           YHG-159_3
_cod_database_code               8104833
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
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1. Others
 Fixed Uiso: H8A(0.031) H8B(0.031) H5(0.032) H7(0.028) H6(0.029) H2(0.037)
 H1(0.04) H14(0.02) H19(0.017) H15(0.018) H12(0.021) H17(0.019) H18(0.017)
 H5A(0.023) H10(0.023) H1A(0.026) H8(0.022) H4(0.024) H16A(0.023) H16B(0.023)
 H7A(0.023) H2A(0.027)
 Fixed X: H8A(0.0372) H8B(-0.1393) H5(0.4438) H7(0.5895) H6(0.5247) H2(-
 0.2956) H1(1.2099) H14(0.4891) H19(0.1025) H15(0.5437) H12(-0.1181)
 H17(0.1322) H18(0.6532) H5A(0.9181) H10(0.1438) H1A(0.5372) H8(0.6672)
 H4(1.1741) H16A(0.5578) H16B(0.2751) H7A(0.386) H2A(0.8001)
 Fixed Y: H8A(0.5486) H8B(0.473) H5(0.789) H7(0.3129) H6(0.5822) H2(-0.2263)
 H1(0.1029) H14(0.1899) H19(0.3773) H15(0.2888) H12(-0.0346) H17(0.6307)
 H18(0.5044) H5A(0.1649) H10(-0.1563) H1A(-0.1843) H8(0.1166) H4(0.1872)
 H16A(0.5053) H16B(0.5791) H7A(-0.1029) H2A(-0.164)
 Fixed Z: H8A(0.4835) H8B(0.4637) H5(0.5592) H7(0.5097) H6(0.4971) H2(0.612)
 H1(0.8402) H14(0.6323) H19(0.536) H15(0.5815) H12(0.5834) H17(0.565)
 H18(0.5423) H5A(0.7348) H10(0.6751) H1A(0.7708) H8(0.687) H4(0.7843)
 H16A(0.6073) H16B(0.6202) H7A(0.7173) H2A(0.8198)
;