Piv-Proψ[CH~2~–NH–O]Gly–NH^<i>i^</i>Pr
Corbier, Catherine; Didierjean, Claude; Thévenet, Laurent; Vanderesse, Regis; Marraud, Michel; Acta Crystallographica Section C 56 (2000) 995–996; doi:10.1107/S0108270100006478

data_2011215
_publ_section_title
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 Piv-Pro\y[CH~2~--NH--O]Gly--NH^<i>i^</i>Pr
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              995
_journal_page_last               996
_journal_paper_doi               10.1107/S0108270100006478
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C15 H29 N3 O3'
_chemical_formula_weight         299.41
_chemical_name_common            Piv-Pro\y[CH2-NH-O]Gly-NH^i^Pr
_chemical_name_systematic
;
 (S)-N-(tert-butylcarbonyl)-2-[[O-(N-isopropylacetamidyl)]
-hydroxylaminomethylene]-pyrrolidine
;
_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'
_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                   5.3860(5)
_cell_length_b                   11.470(2)
_cell_length_c                   27.539(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      9.7
_cell_volume                     1701.3(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    maXus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'Nonius Mach3 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0132
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1877
_diffrn_reflns_theta_full        69.69
_diffrn_reflns_theta_max         69.69
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .276
_refine_diff_density_min         -.331
_refine_ls_extinction_coef       .0125(16)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .0590
_refine_ls_R_factor_gt           .0541
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1120P)^2^+0.3040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1573
_reflns_number_gt                1702
_reflns_number_total             1877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2011215
_cod_database_fobs_code          2011215