The Absolute Configuration of <i>cis</i>-(α<i>S</i>,1<i>S</i>,2<i>R</i>)-2-Methyl-1-(α-methylbenzylamino)cyclohexanecarboxamide
Volk, Franz-Josef; Mattern, Günter; Weckert, Edgar; Frahm, August W.; Acta Crystallographica Section C 54 (1998) 387–389; doi:10.1107/S0108270197013917

data_2007125
_publ_section_title
;The Absolute Configuration of
 <i>cis</i>-(\a<i>S</i>,1<i>S</i>,2<i>R</i>)-2-Methyl-1-(\a-methylbenzylamino)cyclohexanecarboxamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              387
_journal_page_last               389
_journal_paper_doi               10.1107/S0108270197013917
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C16 H24 N2 O'
_chemical_formula_weight         260.38
_chemical_melting_point          .321E-305
_chemical_name_systematic
;
cis-(\aS,1S,2R)-2-methyl-1(\a-methylbenzylamino)-cyclohexanecarboxamide
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.830(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.9730(10)
_cell_length_b                   7.6780(10)
_cell_length_c                   14.4720(10)
_cell_measurement_reflns_used    6118
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      11.6
_cell_volume                     773.87(16)
_computing_cell_refinement       MARxds
_computing_data_collection       'MARxds (Kabsch, 1988)'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_publication_material  'CRYSTALS and local software'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'MAR 180 mm image-plate scanner'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6998
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.0654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.22
_refine_diff_density_min         -.20
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_coef       514.0(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.0
_refine_ls_restrained_S_obs      0.0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_obs          .0361
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.15]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0387
_refine_ls_wR_factor_obs         .0387
_reflns_number_observed          2762
_reflns_number_total             2762
_reflns_observed_criterion       refl_observed_if_F>_0
_cod_data_source_file            sk1153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 '1/[\s^2^(F)+0.15]' 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^(F)+0.15]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        773.9(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H24 N2 O1'
_cod_database_code               2007125