#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200263.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_2200263
loop_
_publ_author_name
'Sarkhel, Sanjay'
'Srivastava, Prativa'
'Saxena, Abhishek S.'
'Ram, Vishnu J.'
'Prasad Onkar'
'Shiro, Motoo'
'Maulik, Prakas R.'
_publ_section_title
;
7-(4-Bromophenyl)-5-cyanomethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o408
_journal_page_last               o410
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H13 Br N4 O2'
_chemical_formula_sum            'C17 H13 Br N4 O2'
_chemical_formula_weight         385.22
_chemical_melting_point          225(5)
_chemical_name_common            dioxypyrido[2,3-d]pyrimidine
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.22(3)
_cell_angle_beta                 113.43(2)
_cell_angle_gamma                91.24(3)
_cell_formula_units_Z            2
_cell_length_a                   8.728(3)
_cell_length_b                   12.087(4)
_cell_length_c                   8.672(3)
_cell_measurement_temperature    296(2)
_cell_volume                     786.1(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.628
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '220-230' was changed to '225(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br .0632(3) .0492(3) .0733(4) .0251(2) .0380(3) .0292(2)
C1A .038(2) .031(2) .037(2) .004(2) .017(2) .012(2)
N1 .041(2) .035(2) .037(2) .0084(15) .013(2) .0072(15)
C11 .058(3) .052(3) .036(2) .015(2) .008(2) .003(2)
C2 .047(2) .036(2) .046(3) .011(2) .024(2) .014(2)
O21 .072(2) .042(2) .056(2) .013(2) .021(2) -.001(2)
N3 .043(2) .035(2) .054(2) .011(2) .026(2) .016(2)
C31 .060(3) .042(2) .070(3) .023(2) .035(3) .022(2)
C4 .038(2) .044(2) .050(3) .009(2) .022(2) .022(2)
O41 .051(2) .060(2) .063(2) .024(2) .019(2) .029(2)
C4A .034(2) .037(2) .040(2) .009(2) .018(2) .017(2)
C5 .038(2) .044(2) .037(2) .008(2) .016(2) .018(2)
C51 .049(3) .057(3) .038(2) .010(2) .012(2) .017(2)
C52 .044(3) .061(3) .041(3) .009(2) .003(2) .011(2)
N53 .041(3) .102(4) .085(4) -.001(3) .012(3) .025(3)
C6 .040(2) .038(2) .035(2) .005(2) .015(2) .006(2)
C7 .034(2) .034(2) .039(2) .005(2) .018(2) .011(2)
C71 .034(2) .034(2) .038(2) .006(2) .016(2) .011(2)
C72 .041(2) .041(2) .039(2) .006(2) .013(2) .004(2)
C73 .052(3) .037(2) .045(3) .007(2) .021(2) .005(2)
C74 .045(2) .039(2) .050(3) .009(2) .027(2) .020(2)
C75 .042(2) .048(2) .040(2) .007(2) .012(2) .016(2)
C76 .048(2) .042(2) .038(2) .005(2) .016(2) .010(2)
N8 .034(2) .034(2) .035(2) .0064(14) .0137(15) .0104(14)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Br .08388(7) .28864(4) .14885(8) .0565(2) Uani d . 1 . Br
C1A .5035(5) -.3069(3) -.0501(6) .0348(8) Uani d . 1 . C
N1 .4360(4) -.3982(3) -.2164(5) .0402(8) Uani d . 1 . N
C11 .2806(6) -.3883(4) -.3600(6) .0558(13) Uani d . 1 . C
H11A .2939 -.3130 -.3726 .084 Uiso calc R 1 . H
H11B .1868 -.3952 -.3303 .084 Uiso calc R 1 . H
H11C .2595 -.4502 -.4709 .084 Uiso calc R 1 . H
C2 .5054(6) -.4975(4) -.2526(6) .0418(9) Uani d . 1 . C
O21 .4402(5) -.5786(3) -.3964(5) .0631(10) Uani d . 1 . O
N3 .6523(5) -.5053(3) -.1141(5) .0422(8) Uani d . 1 . N
C31 .7350(7) -.6072(4) -.1563(7) .0540(12) Uani d . 1 . C
H31A .6668 -.6599 -.2764 .081 Uiso calc R 1 . H
H31B .7483 -.6478 -.0737 .081 Uiso calc R 1 . H
H31C .8443 -.5809 -.1463 .081 Uiso calc R 1 . H
C4 .7317(5) -.4211(4) .0569(6) .0411(9) Uani d . 1 . C
O41 .8613(4) -.4372(3) .1683(5) .0575(9) Uani d . 1 . O
C4A .6496(5) -.3176(3) .0898(6) .0357(8) Uani d . 1 . C
C5 .7086(5) -.2240(4) .2554(6) .0387(9) Uani d . 1 . C
C51 .8651(6) -.2219(5) .4198(6) .0502(11) Uani d . 1 . C
H51A .8599 -.1690 .5273 .060 Uiso calc R 1 . H
H51B .8668 -.3004 .4268 .060 Uiso calc R 1 . H
C52 1.0196(7) -.1826(5) .4111(7) .0556(12) Uani d . 1 . C
N53 1.1398(6) -.1492(5) .4054(8) .084(2) Uani d . 1 . N
C6 .6231(5) -.1299(4) .2705(6) .0397(9) Uani d . 1 . C
H6 .6596 -.0683 .3801 .048 Uiso calc R 1 . H
C7 .4812(5) -.1261(3) .1220(6) .0352(8) Uani d . 1 . C
C71 .3874(5) -.0253(3) .1297(6) .0353(8) Uani d . 1 . C
C72 .4376(6) .0728(4) .2855(6) .0444(10) Uani d . 1 . C
H72 .5318 .0754 .3879 .053 Uiso calc R 1 . H
C73 .3483(6) .1675(4) .2903(6) .0467(10) Uani d . 1 . C
H73 .3838 .2333 .3947 .056 Uiso calc R 1 . H
C74 .2074(6) .1626(4) .1392(6) .0412(9) Uani d . 1 . C
C75 .1566(6) .0668(4) -.0179(6) .0449(10) Uani d . 1 . C
H75 .0623 .0644 -.1199 .054 Uiso calc R 1 . H
C76 .2483(6) -.0266(4) -.0221(6) .0444(10) Uani d . 1 . C
H76 .2155 -.0906 -.1284 .053 Uiso calc R 1 . H
N8 .4227(4) -.2154(3) -.0368(5) .0354(7) Uani d . 1 . N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br C74 . 1.885(4) ?
C1A N8 . 1.323(5) ?
C1A N1 . 1.395(5) ?
C1A C4A . 1.411(6) ?
N1 C2 . 1.361(5) ?
N1 C11 . 1.470(6) ?
C2 O21 . 1.220(5) ?
C2 N3 . 1.395(6) ?
N3 C4 . 1.387(6) ?
N3 C31 . 1.463(5) ?
C4 O41 . 1.228(5) ?
C4 C4A . 1.462(6) ?
C4A C5 . 1.406(6) ?
C5 C6 . 1.374(6) ?
C5 C51 . 1.525(6) ?
C51 C52 . 1.458(7) ?
C52 N53 . 1.140(7) ?
C6 C7 . 1.402(6) ?
C7 N8 . 1.345(5) ?
C7 C71 . 1.481(5) ?
C71 C76 . 1.387(6) ?
C71 C72 . 1.388(6) ?
C72 C73 . 1.398(6) ?
C73 C74 . 1.379(7) ?
C74 C75 . 1.380(6) ?
C75 C76 . 1.397(6) ?