Crystal structure of the tripeptide <i>N</i>-(benzyloxycarbonyl)glycylglycyl-<small>L</small>-norvaline
Nicholas, Sumesh; Acta Crystallographica Section E 71 (2015) o216–o217; doi:10.1107/S205698901500393X

data_2240469
_publ_section_title
;
 Crystal structure of the tripeptide
 <i>N</i>-(benzyloxycarbonyl)glycylglycyl-<small>L</small>-norvaline
;
_journal_coeditor_code           RZ5147
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o216
_journal_page_last               o217
_journal_paper_doi               10.1107/S205698901500393X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H23 N3 O6'
_chemical_formula_moiety         'C17 H23 N3 O6'
_chemical_formula_sum            'C17 H23 N3 O6'
_chemical_formula_weight         365.38
_chemical_name_common
;
2-[2-(2-{[(Benzyloxy)carbonyl]amino}acetamido)acetamido]pentanoic acid
;
_chemical_name_systematic
;
<i>N</i>-(Benzyloxycarbonyl)glycylglycyl-<i>L</i>-norvaline
;
_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                   4.9857(6)
_cell_length_b                   19.372(2)
_cell_length_c                   19.476(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1881.1(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f 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  0.1556
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33216
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1213P)^2^+0.3601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                1421
_reflns_number_total             2747
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5147sup1.cif
_cod_data_source_block           I
_cod_database_code               2240469
_cod_database_fobs_code          2240469