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_2018833
_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          'C21 H32 N3 O7 P'
_chemical_formula_moiety         'C21 H32 N3 O7 P'
_chemical_formula_sum            'C21 H32 N3 O7 P'
_chemical_formula_weight         469.47
_chemical_name_systematic
'Dimethyl (3-{[<i>tert</i>-butoxycarbonylglycyl-\a,\b-(<i>Z</i>)-dehydrophenylalanyl]amino}propyl)phosphonate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.597(3)
_cell_length_b                   18.023(4)
_cell_length_c                   15.852(4)
_cell_measurement_reflns_used    17556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2456.2(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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0979
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30498
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0450P)^2^+1.3496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                3134
_reflns_number_total             3370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3464.cif
_cod_data_source_block           I
_cod_database_code               2018833
_cod_database_fobs_code          2018833