(1<i>S</i>,2<i>R</i>)-1-Amino-2-methoxycyclohexane-1-carboxamide hydrochloride 0.25-hydrate
Pai Fondekar, Kamalesh; Volk, Franz-Josef; Weckert, Edgar; Frahm, August W.; Acta Crystallographica Section C 55 (1999) 1167–1170; doi:10.1107/S0108270199003522

data_2008686
_publ_section_title
;
 (1<i>S</i>,2<i>R</i>)-1-Amino-2-methoxycyclohexane-1-carboxamide
 hydrochloride 0.25-hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1167
_journal_page_last               1170
_journal_paper_doi               10.1107/S0108270199003522
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C8 H17 N2 O2 + , Cl - , 0.25(H2 O)'
_chemical_formula_sum            'C8 H17.5 Cl N2 O2.25'
_chemical_formula_weight         213.19
_chemical_melting_point          480
_chemical_name_systematic
;
(1S,2R)-1-Amino-2-methoxycyclohexane-1-carboxamide hydrochloride 0.25 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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.507(2)
_cell_length_b                   15.225(5)
_cell_length_c                   24.573(9)
_cell_measurement_reflns_used    31034
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     4305(2)
_computing_cell_refinement       XDS98
_computing_data_collection       'XDS98 (Kabsch, 1993)'
_computing_data_reduction        XDS98
_computing_molecular_graphics    'CRYSTAN88 (Burzlaff & Rothammel, 1988)'
_computing_publication_material  'SHELXL97 and local software'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110.0(10)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.9472
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'MAR 180mm image plate'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32715
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.161
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.0952P], P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                7962
_reflns_number_total             8023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1343.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.0952P], P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0352P)^2^+1.0952P], P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C8 H17 Cl N2 O2 , 0.25(H2 O)'
_cod_database_code               2008686
_cod_database_fobs_code          2008686