1-Cyclohexylmethoxymethyl-5-[2-hydroxy-1-(hydroxymethyl)ethylamino]cyclohexane-1,2,3,4-tetraol
Zhang Hong; Kui-Wu Wang; Yuan Jiang Pan; Acta Crystallographica Section E 60 (2004) o299–o300; doi:10.1107/S1600536804001564

data_2203179
_publ_section_title
1-Cyclohexylmethoxymethyl-5-[2-hydroxy-1-(hydroxymethyl)ethylamino]cyclohexane-1,2,3,4-tetraol
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o299
_journal_page_last               o300
_journal_paper_doi               10.1107/S1600536804001564
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H33 N O7'
_chemical_formula_moiety         'C17 H33 N O7'
_chemical_formula_sum            'C17 H33 N O7'
_chemical_formula_weight         363.44
_chemical_name_systematic
;1-Cyclohexylmethoxymethyl-5-[2-hydroxy-1-(hydroxymethyl)ethylamino]cyclohexane-
1,2,3,4-tetraol
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.437(2)
_cell_length_b                   6.8530(10)
_cell_length_c                   16.011(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.19
_cell_measurement_theta_min      4.72
_cell_volume                     922.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1991)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material
;
SHELXTL, ORTEPII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4872
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        2.51
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                2131
_reflns_number_total             2590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203179
_cod_database_fobs_code          2203179