<i>N</i>-(<small>L</small>-2-Aminopentanoyl)-<small>L</small>-phenylalanine dihydrate, a hydrophobic dipeptide with a nonproteinogenic residue
Görbitz, Carl Henrik; Yadav, Vitthal N.; Acta Crystallographica Section C 69 (2013) 1067–1069; doi:10.1107/S0108270113021914

data_2019124
_publ_section_title
;
 <i>N</i>-(<small>L</small>-2-Aminopentanoyl)-<small>L</small>-phenylalanine
 dihydrate, a hydrophobic dipeptide with a nonproteinogenic residue
;
_journal_coeditor_code           EG3133
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1067
_journal_page_last               1069
_journal_paper_doi               10.1107/S0108270113021914
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H20 N2 O3, 2H2 O'
_chemical_formula_moiety         'C14 H20 N2 O3, 2(H2 O)'
_chemical_formula_sum            'C14 H24 N2 O5'
_chemical_formula_weight         300.25
_chemical_name_common            L-Norvalyl-L-phenylalanine
_chemical_name_systematic
;
(<i>S</i>)-2-[(<i>S</i>)-2-Aminopentanamido]-3-phenylpropanoic acid dihydrate
;
_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                   5.6223(9)
_cell_length_b                   8.2012(12)
_cell_length_c                   33.573(5)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      15.33
_cell_measurement_theta_min      2.56
_cell_volume                     1548.0(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.1213
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12815
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.1996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                1542
_reflns_number_total             1896
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            eg3133.cif
_cod_data_source_block           I
_cod_database_code               2019124
_cod_database_fobs_code          2019124