#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010332
loop_
_publ_author_name
'Zvargulis, Evan S.'
'Hambley, Trevor W.'
_publ_section_title
;
 Redetermination of the structure of
 <i>N</i>-carbamyl-<small>D</small>,<small>L</small>-aspartic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2058
_journal_page_last               2060
_journal_paper_doi               10.1107/S0108270194006852
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C5 H8 N2 O5'
_chemical_formula_sum            'C5 H8 N2 O5'
_chemical_formula_weight         176.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                72.27(2)
_cell_angle_beta                 80.82(3)
_cell_angle_gamma                76.23(2)
_cell_formula_units_Z            2
_cell_length_a                   6.443(2)
_cell_length_b                   7.476(2)
_cell_length_c                   8.058(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     357.5(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1348
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.40
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       'triangular plates'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   4.88
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1141
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4.62/[\s^2^(F~o~) + 0.00018F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1141
_reflns_number_total             1212
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            oh1065.cif
_cod_data_source_block           oh1065_structure_1_of_1
_cod_depositor_comments
;
  Adding _atom_site_type_symbol tag in order to prevent confusion
  of H and Ho atoms.

  Andrius Merkys
  2014-06-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4.62/[\s^2^(F~o~) +
0.00018F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4.62/[\s^2^(F~o~) + 0.00018F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        357.50(10)
_cod_database_code               2010332
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C C(1) .3036(2) .3502(2) .2914(2)
C C(2) .3155(2) .5610(2) .2333(2)
C C(3) .1632(2) .6782(2) .0922(2)
C C(4) -.0667(2) .6786(2) .1626(2)
C C(5) .3043(2) .7979(2) .3887(2)
O O(1) .3615(2) .2707(2) .16240(10)
O O(2) .2490(2) .26730(10) .44010(10)
O O(3) -.1363(2) .53340(10) .23390(10)
O O(4) -.1865(2) .8513(2) .1405(2)
O O(5) .3954(2) .90050(10) .25710(10)
N N(1) .2684(2) .6299(2) .3871(2)
N N(2) .2402(2) .8508(2) .5364(2)
H H(2) .462(2) .568(2) .186(2)
H H(3A) .186(2) .806(2) .046(2)
H H(3B) .188(2) .619(2) -.005(2)
H HO(1) .360(3) .146(3) .201(3)
H HO(4) -.315(3) .841(3) .184(3)
H HN(1) .225(3) .559(3) .476(2)
H HN(2A) .161(3) .787(3) .618(3)
H HN(2B) .246(3) .965(3) .529(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) C(2) 112.00(10) yes
O(2) C(1) O(1) 124.80(10) yes
N(1) C(2) C(1) 107.60(10) yes
C(4) C(3) C(2) 111.20(10) yes
O(4) C(4) C(3) 113.50(10) yes
N(1) C(5) O(5) 121.00(10) yes
N(2) C(5) N(1) 117.10(10) yes
O(2) C(1) C(2) 123.20(10) yes
C(3) C(2) C(1) 112.10(10) yes
N(1) C(2) C(3) 111.90(10) yes
O(3) C(4) C(3) 123.50(10) yes
O(4) C(4) O(3) 123.00(10) yes
N(2) C(5) O(5) 121.90(10) yes
C(5) N(1) C(2) 123.10(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C(2) C(1) . . 1.518(2) yes
O(2) C(1) . . 1.208(2) yes
N(1) C(2) . . 1.446(2) yes
O(3) C(4) . . 1.217(2) yes
O(5) C(5) . . 1.257(2) yes
N(2) C(5) . . 1.340(2) yes
O(1) C(1) . . 1.312(2) yes
C(3) C(2) . . 1.537(2) yes
C(4) C(3) . . 1.499(2) yes
O(4) C(4) . . 1.313(2) yes
N(1) C(5) . . 1.334(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 1550569
