7-Azido-<i>N</i>,<i>N</i>-diethyl-4,5-<i>O</i>-isopropylidene-4-<i>C</i>-methyl-3,6-anhydro-7-deoxy-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>manno</i>-heptonamide
Jenkinson, Sarah F.; Wang, Chen; Pino-González, Maria-Soledad; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 65 (2009) o263–; doi:10.1107/S1600536808044279

data_2220859
_publ_section_title
7-Azido-<i>N</i>,<i>N</i>-diethyl-4,5-<i>O</i>-isopropylidene-4-<i>C</i>-methyl-3,6-anhydro-7-deoxy-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>manno</i>-heptonamide
_journal_coeditor_code           LH2750
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o263
_journal_paper_doi               10.1107/S1600536808044279
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H26 N4 O5'
_chemical_formula_moiety         'C15 H26 N4 O5'
_chemical_formula_sum            'C15 H26 N4 O5'
_chemical_formula_weight         342.40
_chemical_name_systematic
;
7-Azido-<i>N</i>,<i>N</i>-diethyl-4,5-<i>O</i>-isopropylidene-4-<i>C</i>-
methyl-3,6-anhydro-7-deoxy-D-<i>glycero</i>-<i>D</i>-<i>manno</i>-heptonamide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.64400(10)
_cell_length_b                   13.4195(2)
_cell_length_c                   15.9146(3)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1846.06(5)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23123
_diffrn_reflns_theta_full        27.472
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         5.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000268
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.10P)^2^ + 0.29P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                2077
_reflns_number_total             2354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2750.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2220859
_cod_database_fobs_code          2220859