Synthesis of 1-amino-4-hydroxycyclohexane-1-carboxylic acids
Avenoza, Alberto; Cativiela, Carlos; Fernández-Recio, Miguel A.; Peregrina, Jesús M.; Journal of the Chemical Society, Perkin Transactions 1  (1999) 3375–; doi:10.1039/a904132j

data_7213100
_publ_section_title
;
 Synthesis of 1-amino-4-hydroxycyclohexane-1-carboxylic acids
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3375
_journal_paper_doi               10.1039/a904132j
_journal_year                    1999
_chemical_formula_sum            'C11 H19 N O6 S'
_chemical_formula_weight         293.33
_chemical_name_systematic
; 
 Methyl   1-Acetamido-t-4-methanesulfonyloxycyclohexane-r-1-carboxylate  
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.079(5)
_cell_angle_beta                 80.870(6)
_cell_angle_gamma                77.481(5)
_cell_formula_units_Z            4
_cell_length_a                   5.9280(6)
_cell_length_b                   13.6710(15)
_cell_length_c                   18.592(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.86
_cell_volume                     1451.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6240
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.244
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.3368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                3691
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904132jsup1.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213100