Two phosphonodehydrotripeptides: Boc^0^‒Gly^1^‒Δ(<i>Z</i>)Phe^2^‒α-Abu^3^PO~3~Me~2~ and Boc^0^‒Gly^1^‒Δ(<i>Z</i>)Phe^2^‒α-Nva^3^PO~3~Et~2~
Brzuszkiewicz, Anna; Makowski, Maciej; Lisowski, Marek; Lis, Elżbieta; Otreba, Marta; Lis, Tadeusz; Acta Crystallographica Section C 69 (2013) 277–281; doi:10.1107/S0108270113002539

data_2018834
_publ_section_title
;
 Two phosphonodehydrotripeptides:
 Boc^0^--Gly^1^--\D(<i>Z</i>)Phe^2^--\a-Abu^3^PO~3~Me~2~ and
 Boc^0^--Gly^1^--\D(<i>Z</i>)Phe^2^--\a-Nva^3^PO~3~Et~2~
;
_journal_coeditor_code           SK3464
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              277
_journal_page_last               281
_journal_paper_doi               10.1107/S0108270113002539
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H38 N3 O7 P , C3 H8 O , 0.122H2 O'
_chemical_formula_moiety         'C24 H38 N3 O7 P, C3 H8 O,  0.122(H2 O)'
_chemical_formula_sum            'C27 H46.24 N3 O8.12 P'
_chemical_formula_weight         573.80
_chemical_name_systematic
;
Diethyl (4-{[<i>tert</i>-butoxycarbonylglycyl-\
\a,\b-(<i>Z</i>)-dehydrophenylalanyl]amino}butyl)phosphonate
propan-2-ol monosolvate 0.122-hydrate
;
_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           SHELXL97
_cell_angle_alpha                68.90(4)
_cell_angle_beta                 75.94(4)
_cell_angle_gamma                84.11(4)
_cell_formula_units_Z            2
_cell_length_a                   10.131(4)
_cell_length_b                   12.866(5)
_cell_length_c                   13.368(5)
_cell_measurement_reflns_used    12025
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     1576.7(12)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23109
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             618.4
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         10752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                5951
_reflns_number_total             10752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3464.cif
_cod_data_source_block           II
_cod_original_cell_volume        1576.7(11)
_cod_database_code               2018834
_cod_database_fobs_code          2018834