<i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-<small>L</small>-seryl-α-aminoisobutyryl-<small>L</small>-valine methyl ester: a protected tripeptide with an allylated serine residue
Gebreslasie, Hadgu Girmay; Jacobsen, Øyvind; Görbitz, Carl Henrik; Acta Crystallographica Section C 67 (2011) o359–o363; doi:10.1107/S0108270111029647

data_2018224
_publ_section_title
;
 <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-<small>L</small>-seryl-\a-aminoisobutyryl-<small>L</small>-valine
 methyl ester: a protected tripeptide with an allylated serine residue
;
_journal_coeditor_code           SF3155
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o359
_journal_page_last               o363
_journal_paper_doi               10.1107/S0108270111029647
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H37 N3 O7'
_chemical_formula_moiety         'C21 H37 N3 O7'
_chemical_formula_sum            'C21 H37 N3 O7'
_chemical_formula_weight         443.54
_chemical_name_common
;
<i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-L-seryl-
\a-aminoisobutyryl-L-valine methyl ester
;
_chemical_name_systematic
;
(6S,12S)-methyl
6-(allyloxymethyl)-12-isopropyl-2,2,9,9-tetramethyl-4,7,10-trioxo-3-oxa-
5,8,11-triazatridecan-13-oate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 101.271(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.753(4)
_cell_length_b                   5.9369(12)
_cell_length_c                   21.343(5)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      1.95
_cell_volume                     2454.7(9)
_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)'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7153
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0599P)^2^+0.5885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2078
_reflns_number_total             2431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3155.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2018224
_cod_database_fobs_code          2018224