(1<i>S</i>)-1,2-<i>O</i>-Benzylidene-α-<small>D</small>-glucurono-6,3-lactone
Jenkinson, Sarah F.; Best, Daniel; Weymouth-Wilson, Alexander C.; Clarkson, Robert A.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 65 (2009) o414–o415; doi:10.1107/S1600536809002876

data_2220866
_publ_section_title
(1<i>S</i>)-1,2-<i>O</i>-Benzylidene-\a-<small>D</small>-glucurono-6,3-lactone
_journal_coeditor_code           LH2760
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o414
_journal_page_last               o415
_journal_paper_doi               10.1107/S1600536809002876
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H12 O6'
_chemical_formula_moiety         'C13 H12 O6'
_chemical_formula_sum            'C13 H12 O6'
_chemical_formula_weight         264.23
_chemical_name_systematic
;
(1<i>S</i>)-1,2-<i>O</i>-Benzylidene-\a-<i>D</i>-glucurono-6,3-lactone
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 99.9545(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.63290(10)
_cell_length_b                   7.8943(2)
_cell_length_c                   13.3182(3)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     583.32(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8275
_diffrn_reflns_theta_full        26.123
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         5.208
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9573
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.009181
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = modified Sheldrick
w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.13P],
where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0676
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                1341
_reflns_number_total             1418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2760.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220866
_cod_database_fobs_code          2220866