<i>N</i>-Benzyl-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)glycine, an <i>N</i>-Substituted Glycine (Peptoid) Monomer
Doi, Mitsunobu; Kinoshita, Kazue; Asano, Akiko; Yoneda, Ryuji; Kurihara, Takushi; Ishida, Toshimasa; Acta Crystallographica Section C 54 (1998) 1164–1165; doi:10.1107/S0108270198002741

data_2007572
_publ_section_title
;
 <i>N</i>-Benzyl-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)glycine, an
 <i>N</i>-Substituted Glycine (Peptoid) Monomer
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1164
_journal_page_last               1165
_journal_paper_doi               10.1107/S0108270198002741
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H19 N O4'
_chemical_formula_weight         265.30
_chemical_name_common            pptphe
_chemical_name_systematic
;
  N-tert-butyloxycarbonyl-N-benzylglycine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.499(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.323(2)
_cell_length_b                   7.8005(9)
_cell_length_c                   15.324(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      19.80
_cell_volume                     1491.7(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU2 Rigaku Denki rotating Cu anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2533
_diffrn_reflns_theta_max         63.18
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        -0.7
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.458
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.609
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_obs          .068
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.6150P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.288
_refine_ls_wR_factor_obs         .183
_reflns_number_observed          1783
_reflns_number_total             2413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1067.cif
_cod_data_source_block           sx1067
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.6150P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.6150P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1491.7(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007572