Hydrogen bond architecture in crystal structures of N-alkylated hydrophobic amino acids
Görbitz, C. H.; Leirvåg, A. B.; Jacobsen, Ø.; CrystEngComm 16 (2014) 9631–; doi:10.1039/C4CE01412J

data_7217860
_publ_section_title
;
 Hydrogen bond architecture in crystal structures of N-alkylated
 hydrophobic amino acids
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              9631
_journal_paper_doi               10.1039/C4CE01412J
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C12 H17 N O2'
_chemical_formula_sum            'C12 H17 N O2'
_chemical_formula_weight         207.26
_chemical_name_common            N-benzyl-L-valine
_chemical_name_systematic
;
 N-benzyl-S-2-amino-4-methylpropanoic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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-2013
_audit_update_record
;
2014-01-27 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.766(3)
_cell_length_b                   12.082(5)
_cell_length_c                   16.559(7)
_cell_measurement_reflns_used    1385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.82
_cell_measurement_theta_min      4.53
_cell_volume                     1153.6(9)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'APEX2 (Bruker, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Advance single crystal 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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2252
_diffrn_reflns_theta_full        39.818
_diffrn_reflns_theta_max         39.818
_diffrn_reflns_theta_min         4.530
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         689
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0303P)^2^+2.4575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                495
_reflns_number_total             689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01412j2.cif
_cod_data_source_block           nbzv
_cod_depositor_comments
'Adding full bibliography for 7217856--7217860.cif.'
_cod_original_cell_volume        1153.7(9)
_cod_database_code               7217860