<i>N</i>-{(Aminocarbonyl)[(<i>S</i>)-4-nitrobenzyl]methyl}-<i>N</i>-{[(<i>R</i>)-cyclohexyl](cyclohexylaminocarbonyl)methyl}propanamide methanol solvate
Guzei, Ilia A.; Spencer, Lara C.; Lin, Qi; Blackwell, Helen E.; Acta Crystallographica Section E 63 (2007) o1892–o1894; doi:10.1107/S1600536807012299

data_2212965
_publ_section_title
;<i>N</i>-{(Aminocarbonyl)[(<i>S</i>)-4-nitrobenzyl]methyl}-<i>N</i>-{[(<i>R</i>)-cyclohexyl](cyclohexylaminocarbonyl)methyl}propanamide
 methanol solvate
;
_journal_coeditor_code           NC2029
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1892
_journal_page_last               o1894
_journal_paper_doi               10.1107/S1600536807012299
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H38 N4 O5 , C H4 O'
_chemical_formula_moiety         'C26 H38 N4 O5 , C H4 O'
_chemical_formula_sum            'C27 H42 N4 O6'
_chemical_formula_weight         518.65
_chemical_name_systematic
;
N-{(Aminocarbonyl)[(S)-4-nitrobenzyl]methyl}-N-{[(R)-
cyclohexyl](cyclohexylaminocarbonyl)methyl}propanamide methanol solvate
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1585(5)
_cell_length_b                   13.1585(5)
_cell_length_c                   15.8470(13)
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7280
_cell_measurement_theta_min      2.1888
_cell_volume                     2743.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       '0.30\% \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48333
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.3284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3564
_reflns_number_total             3786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2029.cif
_cod_data_source_block           I
_cod_database_code               2212965
_cod_database_fobs_code          2212965