#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100981
loop_
_publ_author_name
'Peddy Vishweshwar'
'Jennifer A. McMahon'
'Mark Oliveira'
'Matthew L. Peterson'
'Michael J. Zaworotko'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C9 H14 N4 O3'
_chemical_formula_sum            'C9 H14 N4 O3'
_chemical_formula_weight         226.24
_chemical_name_common            2,4-Dimethoxy-6-morpholin-4-yl-[1,3,5]triazine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 125.930(20)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.258(2)
_cell_length_b                   9.2156(18)
_cell_length_c                   14.158(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1083.8(5)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.387
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.91033(15) 0.32124(15) 0.40980(12) 0.0433(4) Uani 1 1 d . . .
C2 C 0.90013(18) 0.42077(18) 0.33604(14) 0.0393(4) Uani 1 1 d . . .
N3 N 1.02716(16) 0.47997(16) 0.34426(11) 0.0438(4) Uani 1 1 d . . .
C4 C 1.1674(2) 0.4286(2) 0.43299(15) 0.0444(5) Uani 1 1 d . . .
N5 N 1.19547(16) 0.33026(17) 0.51142(12) 0.0505(4) Uani 1 1 d . . .
C6 C 1.0600(2) 0.28365(19) 0.49418(14) 0.0441(5) Uani 1 1 d . . .
O4 O 1.30233(14) 0.47883(15) 0.45001(11) 0.0591(4) Uani 1 1 d . . .
C41 C 1.2879(3) 0.5799(3) 0.3678(2) 0.0684(7) Uani 1 1 d . . .
H41A H 1.239(3) 0.668(3) 0.364(2) 0.099(9) Uiso 1 1 d . . .
H41B H 1.226(3) 0.541(3) 0.289(2) 0.095(9) Uiso 1 1 d . . .
H41C H 1.389(3) 0.598(2) 0.3889(18) 0.077(7) Uiso 1 1 d . . .
O6 O 1.08387(15) 0.18729(14) 0.57353(11) 0.0572(4) Uani 1 1 d . . .
C61 C 0.9446(3) 0.1354(3) 0.5648(2) 0.0655(6) Uani 1 1 d . . .
H61A H 0.984(3) 0.067(4) 0.630(3) 0.122(10) Uiso 1 1 d . . .
H61B H 0.885(3) 0.074(3) 0.498(3) 0.104(9) Uiso 1 1 d . . .
H61C H 0.885(4) 0.210(3) 0.567(3) 0.122(11) Uiso 1 1 d . . .
O01 O 0.45783(14) 0.61688(16) 0.11402(11) 0.0610(4) Uani 1 1 d . . .
C02 C 0.6033(2) 0.6832(3) 0.1449(2) 0.0630(6) Uani 1 1 d . . .
H2A H 0.647(3) 0.737(2) 0.215(2) 0.073(7) Uiso 1 1 d . . .
H2B H 0.575(3) 0.747(3) 0.080(2) 0.082(7) Uiso 1 1 d . . .
C03 C 0.7228(2) 0.5727(3) 0.16144(19) 0.0561(6) Uani 1 1 d . . .
H3A H 0.817(3) 0.617(2) 0.1864(16) 0.056(6) Uiso 1 1 d . . .
H3B H 0.683(3) 0.525(2) 0.086(2) 0.077(7) Uiso 1 1 d . . .
N04 N 0.75161(15) 0.46572(16) 0.24754(12) 0.0481(4) Uani 1 1 d . . .
C05 C 0.6044(2) 0.4034(2) 0.2254(2) 0.0556(6) Uani 1 1 d . . .
H5A H 0.550(3) 0.342(2) 0.1482(19) 0.077(7) Uiso 1 1 d . . .
H5B H 0.629(2) 0.346(2) 0.2885(19) 0.065(6) Uiso 1 1 d . . .
C06 C 0.4900(2) 0.5216(3) 0.20481(19) 0.0587(6) Uani 1 1 d . . .
H6A H 0.382(3) 0.478(2) 0.1783(16) 0.070(6) Uiso 1 1 d . . .
H6B H 0.537(3) 0.579(3) 0.2759(19) 0.080(7) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.324(2) . ?
N1 C2 1.347(2) . ?
C2 N04 1.350(2) . ?
C2 N3 1.353(2) . ?
N3 C4 1.323(2) . ?
C4 N5 1.327(2) . ?
C4 O4 1.341(2) . ?
N5 C6 1.333(2) . ?
C6 O6 1.337(2) . ?
O4 C41 1.429(3) . ?
C41 H41A 0.94(3) . ?
C41 H41B 0.98(3) . ?
C41 H41C 0.91(2) . ?
O6 C61 1.441(3) . ?
C61 H61A 0.99(3) . ?
C61 H61B 0.96(3) . ?
C61 H61C 0.93(3) . ?
O01 C02 1.424(3) . ?
O01 C06 1.426(2) . ?
C02 C03 1.502(3) . ?
C02 H2A 0.96(2) . ?
C02 H2B 0.98(2) . ?
C03 N04 1.457(2) . ?
C03 H3A 0.91(2) . ?
C03 H3B 1.00(2) . ?
N04 C05 1.467(2) . ?
C05 C06 1.499(3) . ?
C05 H5A 1.06(2) . ?
C05 H5B 0.94(2) . ?
C06 H6A 1.02(2) . ?
C06 H6B 0.98(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 3306780
