<i>N</i>-(<i>p</i>-Tolyl)-β-<small>L</small>-rhamnopyranosylamine 1.5-hydrate
Punzo, Francesco; Watkin, David J.; Cook, Joseph M. D.; Hotchkiss, David; Fleet, George W. J.; Acta Crystallographica Section E 61 (2005) o2155–o2157; doi:10.1107/S1600536805018489

data_2206306
_publ_section_title
;
 <i>N</i>-(<i>p</i>-Tolyl)-\b-<small>L</small>-rhamnopyranosylamine
 1.5-hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2155
_journal_page_last               o2157
_journal_paper_doi               10.1107/S1600536805018489
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H19 N1 O4, 1.5H2 O1'
_chemical_formula_moiety         'C13 H22 N1 O5.50'
_chemical_formula_sum            'C13 H22 N O5.5'
_chemical_formula_weight         280.32
_chemical_name_systematic
;
N-(p-Tolyl)-\b-L-rhamnopyranosylamine 1.5-hydrate
;
_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            8
_cell_length_a                   8.05210(10)
_cell_length_b                   9.71100(10)
_cell_length_c                   35.8868(4)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2806.13(6)
_computing_cell_refinement       DENZO/SCALEPACK
_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
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            7406
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         5.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001275
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + 0.06 + 0.37P], where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.096
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3788
_reflns_number_total             4232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6228.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C13 H22 N1 O5.50'
_cod_database_code               2206306
_cod_database_fobs_code          2206306