1-Amino-<i>N</i>,<i>N</i>-dibenzyl-1-deoxy-α-<small>D</small>-tagatopyranose methanol solvate
Christopher C. Harding; Andrew R. Cowley; David J. Watkin; Francesco Punzo; David Hotchkiss; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o1475–o1477; doi:10.1107/S160053680501233X

data_2205663
_publ_section_title
;1-Amino-<i>N</i>,<i>N</i>-dibenzyl-1-deoxy-\a-<small>D</small>-tagatopyranose
 methanol solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1475
_journal_page_last               o1477
_journal_paper_doi               10.1107/S160053680501233X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H25 N1 O5, C1 H4 O1'
_chemical_formula_moiety         'C20 H25 N1 O5, C1 H4 O1'
_chemical_formula_sum            'C21 H29 N O6'
_chemical_formula_weight         391.46
_chemical_melting_point          125
_chemical_name_systematic
;
1-Amino-1-deoxy-N,N-dibenzyl-\a-D-tagatopyranose
;
_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
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 94.2891(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3116(3)
_cell_length_b                   5.9084(2)
_cell_length_c                   17.2641(6)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     1048.87(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_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  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4394
_diffrn_reflns_theta_full        26.630
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.366
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.24P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0947
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2044
_reflns_number_total             2601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6419.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H29 N1 O6'
_cod_database_code               2205663
_cod_database_fobs_code          2205663