3,6-Didehydro-5-hydroxy-1,2-<i>O</i>-isopropylidene-5-<i>C</i>-nitromethyl-α-<small>D</small>-glucofuranose
Zhang, Qiurong; Li, Pan; Chen, Xuebin; Wang, Xiandong; Liu, Hongmin; Acta Crystallographica Section E 67 (2011) o1673–; doi:10.1107/S160053681102191X

data_2230962
_publ_section_title
;
 3,6-Didehydro-5-hydroxy-1,2-<i>O</i>-isopropylidene-5-<i>C</i>-nitromethyl-\a-<small>D</small>-glucofuranose
;
_journal_coeditor_code           ZQ2104
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1673
_journal_paper_doi               10.1107/S160053681102191X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H15 N O7'
_chemical_formula_moiety         'C10 H15 N O7'
_chemical_formula_sum            'C10 H15 N O7'
_chemical_formula_weight         261.23
_chemical_melting_point_gt       392
_chemical_melting_point_lt       394
_chemical_name_systematic
;
3,6-Didehydro-5-hydroxy-1,2-<i>O</i>-isopropylidene-5-<i>C</i>-nitromethyl-
\a-D-glucofuranose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.63290(13)
_cell_length_b                   8.36405(15)
_cell_length_c                   25.4014(5)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      3.48
_cell_volume                     1196.76(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7427
_diffrn_reflns_theta_full        70.16
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.3286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                2161
_reflns_number_total             2249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zq2104.cif
_cod_data_source_block           I
_cod_database_code               2230962
_cod_database_fobs_code          2230962