<i>N</i>-Carboxy-<small>L</small>-aspartic anhydride benzyl ester
Kanazawa, Hitoshi; Magoshi, Jun; Acta Crystallographica Section C 59 (2003) o159–o161; doi:10.1107/S0108270103002567

data_2013122
_publ_section_title
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 <i>N</i>-Carboxy-<small>L</small>-aspartic anhydride benzyl ester
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o159
_journal_page_last               o161
_journal_paper_doi               10.1107/S0108270103002567
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C12 H11 N O5'
_chemical_formula_sum            'C12 H11 N O5'
_chemical_formula_weight         249.2226
_chemical_name_common            'N-Carboxy-L-aspartic anhydride benzyl ester'
_chemical_name_systematic
;
Benzyl (1,2,3,4-tetrahydro-2,5-dioxo-1,3-oxazol-4-yl)acetate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.995(3)
_cell_length_b                   26.611(5)
_cell_length_c                   5.4348(7)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      32.7
_cell_measurement_theta_min      4.98
_cell_volume                     1156.3(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_computing_data_reduction
;
TEXSAN, Version 1.11 (Molecular Structure Corporation & Rigaku Corporation,
2000)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN, Version 1.11'
_computing_structure_refinement
;
TEXSAN, Version 1.10 (Molecular Structure Corporation & Rigaku Corporation,
1999)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku RAXIS-IV imaging plate area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2319
_diffrn_reflns_theta_full        31.35
_diffrn_reflns_theta_max         31.35
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.052(5)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2113
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+ 0.00065|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                1128
_reflns_number_total             2115
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            de1204.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_database_code               2013122
_cod_database_fobs_code          2013122