#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005070.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_2005070
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1703
_journal_page_last     1705
_publ_section_title
;
2-Bromomethyl-3-(2-ethylphenyl)-4(3H)-quinazolinone
;
_chemical_formula_sum     'C17 H15 Br N2 O'
_chemical_formula_weight     343.22
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     15.890(5)
_cell_length_b     13.093(4)
_cell_length_c     7.828(3)
_cell_angle_alpha     75.480(10)
_cell_angle_beta     78.250(10)
_cell_angle_gamma     73.460(10)
_cell_volume     1495.9(9)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.524
_cell_measurement_temperature     298
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br1 1  .38500(3)  .95172(3)  .00822(5)  .0615(2)
C1 1  .3328(2)  .8773(3) -0.5163(4)  .0393(8)
N2 1  .3452(2)  .9438(2) -0.4120(4)  .0361(6)
C3 1  .4255(2)  .9265(3) -0.3505(4)  .0374(8)
N4 1  .4946(2)  .8501(2) -0.3818(4)  .0416(7)
C5 1  .4872(2)  .7782(3) -0.4796(4)  .0390(8)
C6 1  .5616(2)  .6924(3) -0.5114(5)  .0486(9)
H6 1  .6142(2)  .6856(3) -0.4700(5)  .058
C7 1  .5559(3)  .6186(3) -0.6043(5)  .0564(10)
H7 1  .6052(3)  .5624(3) -0.6266(5)  .068
C8 1  .4776(3)  .6273(3) -0.6647(5)  .0569(10)
H8 1  .4745(3)  .5764(3) -0.7259(5)  .068
C9 1  .4045(2)  .7105(3) -0.6351(5)  .0503(9)
H9 1  .3520(2)  .7159(3) -0.6755(5)  .060
C10 1  .4097(2)  .7870(3) -0.5438(4)  .0393(8)
O11 1  .2639(2)  .8983(2) -0.5769(4)  .0553(7)
C12 1  .4330(2) 1.0006(3) -0.2395(4)  .0428(8)
H121 1  .4005(2) 1.0744(3) -0.2839(4)  .051
H122 1  .4947(2) 1.0006(3) -0.2474(4)  .051
C13 1  .2718(2) 1.0372(3) -0.3818(5)  .0403(8)
C14 1  .2778(2) 1.1372(3) -0.4863(5)  .0491(9)
H14 1  .3267(2) 1.1431(3) -0.5732(5)  .059
C15 1  .2107(3) 1.2289(3) -0.4620(6)  .0625(11)
H15 1  .2138(3) 1.2970(3) -0.5319(6)  .075
C16 1  .1393(3) 1.2172(4) -0.3320(6)  .0676(13)
H16 1  .0942(3) 1.2783(4) -0.3128(6)  .081
C17 1  .1337(2) 1.1167(4) -0.2303(6)  .0584(11)
H17 1  .0844(2) 1.1113(4) -0.1442(6)  .070
C18 1  .1998(2) 1.0222(3) -0.2520(5)  .0481(9)
C19 1  .1921(3)  .9103(4) -0.1502(6)  .0668(11)
H191 1  .1713(3)  .8772(4) -0.2262(6)  .080
H192 1  .2512(3)  .8669(4) -0.1301(6)  .080
C20 1  .1346(4)  .9016(5)  .0213(9)  .135(3)
H201 1  .1360(4)  .8265(5)  .0717(9)  .161
H202 1  .0750(4)  .9412(5)  .0042(9)  .161
H203 1  .1551(4)  .9315(5)  .1006(9)  .161
Br1A 1  .11807(3)  .54170(3)  .38130(5)  .0613(2)
C1A 1  .1671(2)  .6194(3) -0.2486(4)  .0404(8)
N2A 1  .1565(2)  .5513(2)  -.0797(3)  .0366(6)
C3A 1  .0771(2)  .5677(3)  .0358(4)  .0361(8)
N4A 1  .0076(2)  .6442(2)  .0000(4)  .0412(7)
C5A 1  .0128(2)  .7166(3) -0.1637(5)  .0400(8)
C6A 1  -.0624(2)  .8009(3) -0.2048(5)  .0477(9)
H6A 1 -0.1141(2)  .8082(3) -0.1229(5)  .057
C7A 1  -.0594(3)  .8722(3) -0.3657(5)  .0536(10)
H7A 1 -0.1094(3)  .9275(3) -0.3930(5)  .064
C8A 1  .0170(3)  .8631(3) -0.4881(5)  .0528(10)
H8A 1  .0178(3)  .9121(3) -0.5970(5)  .063
C9A 1  .0917(2)  .7826(3) -0.4511(5)  .0456(9)
H9A 1  .1431(2)  .7776(3) -0.5337(5)  .055
C10A 1  .0900(2)  .7083(2) -0.2884(4)  .0376(8)
O11A 1  .2363(2)  .6000(2) -0.3493(3)  .0593(7)
C12A 1  .0715(2)  .4920(3)  .2142(4)  .0432(8)
H12A 1  .1054(2)  .4190(3)  .2030(4)  .052
H12B 1  .0102(2)  .4899(3)  .2581(4)  .052
C13A 1  .2294(2)  .4569(3)  -.0381(4)  .0378(8)
C14A 1  .2238(2)  .3600(3)  -.0682(5)  .0483(9)
H14A 1  .1753(2)  .3572(3) -0.1148(5)  .058
C15A 1  .2906(3)  .2666(3)  -.0286(6)  .0616(11)
H15A 1  .2878(3)  .2008(3)  -.0495(6)  .074
C16A 1  .3607(3)  .2729(3)  .0419(6)  .0624(12)
H16A 1  .4052(3)  .2103(3)  .0713(6)  .075
C17A 1  .3665(2)  .3695(3)  .0696(5)  .0562(10)
H17A 1  .4156(2)  .3715(3)  .1151(5)  .067
C18A 1  .3007(2)  .4654(3)  .0313(4)  .0443(9)
C19A 1  .3104(2)  .5716(3)  .0559(5)  .0563(10)
H19A 1  .3271(2)  .5607(3)  .1729(5)  .068
H19B 1  .2534(2)  .6241(3)  .0526(5)  .068
C20A 1  .3784(3)  .6183(3)  -.0830(6)  .0679(12)
H20A 1  .3811(3)  .6857(3)  -.0595(6)  .081
H20B 1  .3617(3)  .6310(3) -0.1991(6)  .081
H20C 1  .4355(3)  .5678(3)  -.0785(6)  .081
_cod_database_code 2005070