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_7213101
_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-c-4-methanesulfonyloxycyclohexane-r-1-carboxylate  
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.5110(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.1540(10)
_cell_length_b                   8.5810(2)
_cell_length_c                   9.9840(3)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.19
_cell_volume                     2923.26(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    0.0266
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3355
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.260
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0849P)^2^+1.4444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                2773
_reflns_number_total             3355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904132jsup1.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      C2/n
_cod_database_code               7213101