Crystal structure of (2R*,3R*)-3-amino-2-ethyl-N-(2- hydroxy-1,1-dimethylethyl)-3-p-methoxyphenylpropanamide, C17H28N2O3
Vito Capriati; Leonardo Degennaro; Saverio Florio; Renzo Luisi; Anna Moliterni; Rosanna Rizzi; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 483–; doi:

data_8102321
_publ_contact_author             'Moliterni Anna'
_publ_section_title
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 Crystal structure of (2R*,3R*)-3-amino-2-ethyl-N-(2-
 hydroxy-1,1-dimethylethyl)-3-p-methoxyphenylpropanamide, C17H28N2O3
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C17 H28 N2 O3'
_chemical_formula_sum            'C17 H28 N2 O3'
_chemical_formula_weight         308.41
_chemical_melting_point          368.1(10)
_chemical_name_systematic
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   (2R^*^,3R^*^)-3-Amino-2-ethyl-N-(2-hydroxy-1,1-dimethylethyl)-3-p-
   methoxyphenylpropanamide      
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.95
_cell_angle_beta                 80.11
_cell_angle_gamma                77.35
_cell_formula_units_Z            2
_cell_length_a                   6.098
_cell_length_b                   11.703
_cell_length_c                   12.721
_cell_measurement_temperature    293(2)
_cell_volume                     867.665
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7605
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         5.04
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS [7]'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0484P)^2^+0.1644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                1632
_reflns_number_total             3040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2349.cff
_cod_data_source_block           ro35
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '94 - 96 \%C' was changed to
'368.1(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 
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_cod_original_cell_volume        867.7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102321