Crystal structure of (+)-(2S,3S,1'S)-2-ethyl-N-(1-hydroxymethyl-2-methylpropyl)-2-methyl-3-phenyl-3-phenylamino propanamide, C23H32N2O2
Vito Capriati; Leonardo Degennaro; Saverio Florio; Renzo Luisi; Corrado Cuocci; Gaetano Campi; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 481–; doi:

data_8102320
_publ_contact_author             'Corrado Cuocci'
_publ_section_title
;
 Crystal structure of
 (+)-(2S,3S,1'S)-2-ethyl-N-(1-hydroxymethyl-2-methylpropyl)-2-methyl-3-phenyl-3-phenylamino
 propanamide, C23H32N2O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C23 H32 N2 O2'
_chemical_formula_sum            'C23 H32 N2 O2'
_chemical_formula_weight         368.51
_chemical_melting_point          382.1(10)
_chemical_name_systematic
;
      (+)-(2S,3S,1'S)-2-ethyl-N-(1-hydroxymethyl-2-methylpropyl)-2-methyl-3-
      phenyl-3-phenylamino propanamide 
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.587
_cell_length_b                   13.118
_cell_length_c                   25.322
_cell_measurement_temperature    293(2)
_cell_volume                     2188.030
_computing_cell_refinement       'DIRAX [9]'
_computing_data_collection       'COLLECT [8]'
_computing_data_reduction        'EVAL [8]'
_computing_molecular_graphics    'Diamond Version 3.0 [6]'
_computing_publication_material  'SHELXL-97 [4]'
_computing_structure_refinement  'SHELXL-97 [4]'
_computing_structure_solution    'SIR2004 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17724
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS [7]'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.061(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1102P)^2^+0.0811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                2257
_reflns_number_total             4055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2348.cff
_cod_data_source_block           dx153bis
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '108-110\%C' was changed to
'382.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2188.0
_cod_original_sg_symbol_H-M      ' P 21 21 21'
_cod_database_code               8102320