6-Azido-3-<i>O</i>-benzyl-6-deoxy-<i>N</i>,<i>N</i>-diethyl-1,2-<i>O</i>-isopropylidene-<small>D</small>-<i>glycero</i>-α-<small>D</small>-<i>gluco</i>-heptofuranuronamide
Jenkinson, S. F.; Oña, N.; Romero, A.; Fleet, G. W. J.; Thompson, A. L.; Pino-González, M. S.; Acta Crystallographica Section E 67 (2011) o38–o39; doi:10.1107/S1600536810048944

data_2228799
_publ_section_title
;
 6-Azido-3-<i>O</i>-benzyl-6-deoxy-<i>N</i>,<i>N</i>-diethyl-1,2-<i>O</i>-isopropylidene-<small>D</small>-<i>glycero</i>-\a-<small>D</small>-<i>gluco</i>-heptofuranuronamide
;
_journal_coeditor_code           LH5169
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o38
_journal_page_last               o39
_journal_paper_doi               10.1107/S1600536810048944
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H30 N4 O6'
_chemical_formula_moiety         'C21 H30 N4 O6'
_chemical_formula_sum            'C21 H30 N4 O6'
_chemical_formula_weight         434.49
_chemical_name_systematic
;
6-Azido-3-<i>O</i>-benzyl-6-deoxy-<i>N</i>,<i>N</i>-diethyl-1,2-<i>O</i>-
isopropylidene-<i>D</i>-<i>glycero</i>-\a-<i>D</i>-<i>gluco</i>-
heptofuranuronamide
;
_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                 97.0347(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0478(4)
_cell_length_b                   10.5547(3)
_cell_length_c                   16.5552(6)
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2262.75(13)
_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 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15625
_diffrn_reflns_theta_full        25.840
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         5.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9618
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002720
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.04P)^2^ + 1.43P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1216
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                4270
_reflns_number_total             5408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228799
_cod_database_fobs_code          2228799