1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl 2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xyloside
Tian, Runan; Haoriqinbatu; Liu, Hongchang; Wang, Xiaoming; Yang, Yonghua; Acta Crystallographica Section E 68 (2012) o635–; doi:10.1107/S1600536812004369

data_2233968
_publ_section_title
;
 1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl
 2,3,4-tri-<i>O</i>-acetyl-\b-<small>D</small>-xyloside
;
_journal_coeditor_code           RK2311
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o635
_journal_paper_doi               10.1107/S1600536812004369
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 N O10'
_chemical_formula_moiety         'C19 H19 N O10'
_chemical_formula_sum            'C19 H19 N O10'
_chemical_formula_weight         421.35
_chemical_melting_point_gt       455.6
_chemical_melting_point_lt       456
_chemical_name_systematic
;
1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl
2,3,4-tri-<i>O</i>-acetyl-\b-D-xyloside
;
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_symmetry_space_group_name_H-M   'P 1 21 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.722(2)
_cell_length_b                   9.2270(18)
_cell_length_c                   19.615(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2053.8(7)
_computing_cell_refinement       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_collection       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia,  1997)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
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_exptl_absorpt_coefficient_mu    0.112
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_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                2784
_reflns_number_total             3977
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233968
_cod_database_fobs_code          2233968