#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002107.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_2002107
loop_
_publ_author_name
'Das, A. K.'
'Mazumdar, S. K.'
'Das, N.'
'Talapatra, S. K.'
'Scheiner, P.'
'Schwalbe, C. H. W.'
_publ_section_title
;
 Structure of a nucleoside analogue:
 \a-(1-thyminylmethyl)-\g-butyrolactone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              177
_journal_page_last               179
_journal_paper_doi               10.1107/S0108270192008655
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H12 N2 O4'
_chemical_formula_weight         224.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.20(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.356(4)
_cell_length_b                   4.663(2)
_cell_length_c                   15.366(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     1024.4(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2425
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1065
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.232
_refine_ls_goodness_of_fit_obs   2.249
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1304
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00045F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1304
_reflns_number_total             1799
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            se1006.cif
_cod_data_source_block           se1006_structure_1_of_1
_cod_depositor_comments
;

  Replacing the symmetry operators with the operators for the group
  'P 1 21/n 1' from the COD operator list (should be the same as in the
  ITC vol. A).

  Now all computed and provided formulae match, and the packing looks
  good.

  Saulius Gra\<zulis
  2014-06-18


The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00045F^2^]' 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)+0.00045F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2002107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .2404(2) .2668(5) .48360(10) .0380(10)
C2 .2011(2) .3500(7) .5585(2) .0480(10)
N3 .2382(2) .2145(5) .63300(10) .0410(10)
C4 .3061(2) .0081(6) .6394(2) .0380(10)
C5 .3476(2) -.0582(6) .5595(2) .0350(10)
C6 .3120(2) .0727(6) .4866(2) .0350(10)
O2 .1399(2) .5281(5) .55820(10) .0630(10)
O4 .32950(10) -.1064(5) .71000(10) .0530(10)
C7 .4272(2) -.2624(8) .5624(2) .0490(10)
C1' .2057(2) .3982(7) .4000(2) .0430(10)
C2' .1391(2) .2012(7) .3472(2) .0460(10)
C5' .0479(2) .1275(10) .3822(2) .0560(10)
C4' -.0169(3) .0810(10) .3003(2) .0610(10)
O4' .0216(2) .2572(5) .23350(10) .0630(10)
C3' .1074(2) .3372(8) .2599(2) .0520(10)
O3' .1516(2) .4922(7) .21710(10) .0810(10)
H3 .214(2) .274(7) .685(2) ?
H6 .336(2) .045(5) .426(2) ?
H1C7 .411(2) -.449(7) .589(2) ?
H2C7 .479(2) -.194(7) .600(2) ?
H3C7 .444(3) -.315(8) .502(3) ?
H1'1 .176(2) .591(7) .415(2) ?
H1'2 .261(2) .436(6) .368(2) ?
H2' .172(2) .008(8) .330(2) ?
H5'1 .055(2) -.028(8) .422(2) ?
H5'2 .028(3) .309(9) .413(3) ?
H4'1 -.083(3) .153(10) .306(3) ?
H4'2 -.019(3) -.119(9) .279(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 N1 C1' 120.0(2)
C2 N1 C1' 118.6(2)
C2 N1 C6 121.3(2)
N1 C2 O2 122.7(3)
N1 C2 N3 114.1(3)
N3 C2 O2 123.1(3)
C2 N3 C4 127.2(2)
N3 C4 O4 120.4(2)
N3 C4 C5 115.8(2)
C5 C4 O4 123.8(3)
C4 C5 C7 119.1(3)
C4 C5 C6 117.3(3)
C6 C5 C7 123.6(3)
N1 C6 C5 124.1(3)
N1 C1' C2' 111.4(3)
C1' C2' C3' 110.2(3)
C1' C2' C5' 118.6(3)
C5' C2' C3' 5'2.2(2)
C2' C5' C4' 103.0(2)
C5' C4' O4' 105.1(3)
C4' O4' C3' 110.2(2)
C2' C3' O4' 110.6(3)
O4' C3' O3' 122.0(3)
C2' C3' O3' 127.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N3 H3 .95(4)
C6 H6 1.03(3)
C7 H1C7 1.00(3)
C7 H2C7 .95(3)
C7 H3C7 1.01(4)
C1' H1'1 1.03(3)
N1 C2 1.382(4)
N1 C6 1.367(4)
N1 C1' 1.469(3)
C2 N3 1.372(4)
C2 O2 1.209(4)
N3 C4 1.367(4)
C4 C5 1.446(4)
C4 O4 1.228(3)
C5 C6 1.336(4)
C1' H1'2 .99(3)
C2' H2' 1.06(4)
C5' H5'1 .94(4)
C5' H5'2 1.02(5)
C4' H4'1 1.02(5)
C4' H4'2 .99(4)
C5 C7 1.485(4)
C1' C2' 1.508(4)
C2' C5' 1.500(4)
C2' C3' 1.516(4)
C5' C4' 1.511(4)
C4' O4' 1.462(4)
O4' C3' 1.315(4)
C3' O3' 1.197(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 N1 C1' C2' 80.8(3)
C2 N1 C1' C2' -101.1(3)
N1 C1' C2' C3' -177.8(3)
N1 C1' C2' C5' 65.0(4)
C1' C2' C5' C4' 149.8(3)
C1' C2' C3' O3' 33.2(5)
C1' C2' C3' O4' -148.3(3)
C3' C2' C5' C4' 28.4(3)
C5' C2' C3' O4' -21.3(4)
C5' C2' C3' O3' 160.1(4)
C2' C3' O4' C4' 4.2(4)
O3' C3' O4' C4' -177.2(3)
C3' O4' C4' C5' 14.7(4)
O4' C4' C5' C2' -27.1(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054072
