Structure of <i>N</i>-acetyl-<small>L</small>-prolylglycinamide
Puliti, R.; Mattia, C. A.; Lilley, T. H.; Acta Crystallographica Section C 49 (1993) 2173–2176; doi:10.1107/S0108270193005281

data_2016909
_publ_section_title
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 Structure of <i>N</i>-acetyl-<small>L</small>-prolylglycinamide
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2173
_journal_page_last               2176
_journal_paper_doi               10.1107/S0108270193005281
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H15 N3 O3'
_chemical_formula_weight         213.24
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 117.08(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.2820(10)
_cell_length_b                   17.099(2)
_cell_length_c                   8.3670(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      21
_cell_volume                     1055.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4F'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2247
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       7.1E-6(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2177
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~) + (0.01F~o~)^2^ + 1] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2177
_reflns_number_total             2247
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            na1032.cif
_cod_data_source_block           na1032_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
(0.01F~o~)^2^ + 1] (Killean & Lawrence, 1969)' 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^(F~o~) + (0.01F~o~)^2^ + 1] (Killean
& Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1055.0(6)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2016909