#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009911.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_2009911
loop_
_publ_author_name
'G\l\'owka, M. L.'
'Soba\'nska, A. W.'
_publ_section_title
;
 1-(2,4-Dimethoxy-1,3,5-triazin-6-yloxy)pyrrolidine-2,5-dione,
 C~9~H~10~N~4~O~5~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1124
_journal_page_last               1126
_journal_paper_doi               10.1107/S0108270193013666
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C9 H10 N4 O5'
_chemical_formula_sum            'C9 H10 N4 O5'
_chemical_formula_weight         254.18
_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           'SHELXTL (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.330(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.8930(10)
_cell_length_b                   10.681(2)
_cell_length_c                   11.941(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1131.0(3)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2705
_diffrn_reflns_theta_max         77
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white, transparent'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1731
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00445F~o~^-2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0562
_reflns_number_observed          1731
_reflns_number_total             2156
_reflns_observed_criterion       F~o~>=6\s(F~o~)
_cod_data_source_file            vs1011.cif
_cod_data_source_block           vs1011_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00445F~o~^-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~o~) + 0.00445F~o~^-2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1130.99
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009911
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
N(1) -.0093(2) .71200(10) .40670(10)
C(2) -.1131(2) .6250(2) .42380(10)
O(2) -.2099(2) .65850(10) .49610(10)
N(3) -.1255(2) .51320(10) .37520(10)
C(4) -.0230(2) .4923(2) .3019(2)
O(4) -.0230(2) .38360(10) .24820(10)
N(5) .0847(2) .5710(2) .27360(10)
C(6) .0815(2) .6769(2) .3308(2)
O(6) .1922(2) .75740(10) .30130(10)
C(20) -.3366(3) .5766(3) .5114(2)
C(40) -.1362(3) .2932(2) .2749(3)
N(61) .1964(2) .86800(10) .3617(2)
C(62) .1031(2) .9674(2) .3307(2)
O(62) .0052(2) .9650(2) .25570(10)
C(63) .1486(2) 1.0710(2) .4100(2)
C(64) .2723(3) 1.0190(3) .4898(2)
C(65) .2956(2) .8853(2) .4546(2)
O(65) .3776(2) .8060(2) .4949(2)
H(21) -.396(4) .618(3) .562(3)
H(22) -.311(3) .499(4) .543(3)
H(23) -.387(3) .557(3) .445(3)
H(41) -.113(4) .222(3) .231(3)
H(42) -.237(3) .324(3) .249(2)
H(43) -.114(3) .270(3) .358(3)
H(631) .182(3) 1.144(2) .365(2)
H(632) .061(3) 1.100(2) .447(2)
H(641) .250(4) 1.012(4) .574(4)
H(642) .368(4) 1.061(3) .486(3)
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
C(2) O(2) C(20) 118.2(2) yes
C(4) O(4) C(40) 116.9(2) yes
C(6) O(6) N(61) 113.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.336(2) no
N(1) C(6) 1.313(2) no
C(2) N(1) 1.336(2) no
C(2) O(2) 1.314(2) yes
C(2) N(3) 1.329(2) no
O(2) C(20) 1.450(3) no
N(3) C(4) 1.329(2) no
C(4) O(4) 1.326(2) yes
C(4) N(5) 1.336(2) no
O(4) C(40) 1.447(3) no
N(5) C(6) 1.323(2) no
C(6) O(6) 1.373(2) yes
C(6) N(61) 1.383(2) yes
N(61) C(62) 1.381(2) no
N(61) C(65) 1.376(3) no
C(62) O(62) 1.201(2) no
C(62) C(63) 1.493(3) no
C(63) C(64) 1.506(3) no
C(64) C(65) 1.507(4) no
C(65) O(65) 1.195(3) no
C(20) H(21) .94(3) no
C(20) H(22) .93(4) no
C(20) H(23) .90(3) no
C(40) H(41) .96(4) no
C(40) H(42) .98(3) no
C(40) H(43) 1.02(3) no
C(63) H(631) 1.01(3) no
C(63) H(632) .98(3) no
C(64) H(641) 1.04(4) no
C(64) H(642) .96(4) no
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
_geom_torsion_publ_flag
N(1) C(6) O(6) N(61) 2.4(2) yes
C(6) O(6) N(61) C(62) -83.9(2) yes
N(3) C(2) O(2) C(20) -6.2(2) yes
N(3) C(4) O(4) C(40) -0.6(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057247
