#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200703.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_2200703
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1252
_journal_page_last  o1254
_publ_section_title
;
Photochemical formation of 2-acetyl-7-methylbenz[e]indole
;
loop_
_publ_author_name
  'Vi\<snjevac, Aleksandar'
  "Basari\'c, Nikola"
  "Koji\'c-Prodi\'c, Biserka"
  '\<Sindler-Kulyk, Marija'
_chemical_formula_moiety  'C15 H13 N O'
_chemical_formula_sum  'C15 H13 N O'
_chemical_formula_iupac  'C15 H13 N O'
_chemical_formula_weight  223.26
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
_cell_length_a  6.8710(6)
_cell_length_b  8.8350(10)
_cell_length_c  19.042(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1156.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.283
_diffrn_ambient_temperature  293(2)
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_occupancy
_atom_site_type_symbol
  O16  .4065(4)  .3058(3)  .49174(10)  .0671(10) Uani 1.000 O
  N1  .6746(5)  .2657(4)  .38581(10)  .0531(9) Uani 1.000 N
  C2  .5065(6)  .3463(4)  .37681(10)  .0515(10) Uani 1.000 C
  C3  .4966(6)  .3931(4)  .30747(10)  .0558(11) Uani 1.000 C
  C4  .6653(6)  .3403(4)  .27382(10)  .0495(11) Uani 1.000 C
  C5  .7746(6)  .2627(4)  .32379(10)  .0509(11) Uani 1.000 C
  C6  .9552(6)  .1946(5)  .30861(10)  .0603(11) Uani 1.000 C
  C7 1.0233(7)  .2091(5)  .2426(2)  .0647(12) Uani 1.000 C
  C8  .9215(6)  .2881(4)  .18892(10)  .0560(11) Uani 1.000 C
  C9  .7400(6)  .3553(5)  .20343(10)  .0543(11) Uani 1.000 C
  C10  .6397(7)  .4350(5)  .15009(10)  .0680(16) Uani 1.000 C
  C11  .7213(9)  .4440(6)  .0844(2)  .0810(18) Uani 1.000 C
  C12  .9004(9)  .3774(6)  .0700(2)  .0773(18) Uani 1.000 C
  C13  .9992(7)  .3031(5)  .1199(2)  .0670(14) Uani 1.000 C
  C14 1.1864(13)  .2332(9)  .1026(3)  .141(3) Uani 1.000 C
  C15  .3726(6)  .3663(5)  .43452(10)  .0558(11) Uani 1.000 C
  C17  .1949(7)  .4619(6)  .4232(2)  .0787(17) Uani 1.000 C
  H1  .719(7)  .226(5)  .430(2)  .073(13) Uiso 1.000 H
  H3  .396890  .449020  .287030  .0670 Uiso 1.000 H
  H6 1.024460  .141890  .342700  .0724 Uiso 1.000 H
  H7 1.142580  .165270  .231580  .0777 Uiso 1.000 H
  H10  .520460  .480500  .159390  .0817 Uiso 1.000 H
  H11  .655690  .495400  .048910  .0970 Uiso 1.000 H
  H12  .952300  .384600  .025010  .0929 Uiso 1.000 H
  H14A 1.181730  .127150  .113530  .2112 Uiso 1.000 H
  H14B 1.287750  .280490  .129430  .2112 Uiso 1.000 H
  H14C 1.212400  .245970  .053390  .2112 Uiso 1.000 H
  H17A  .088130  .420710  .449540  .1180 Uiso 1.000 H
  H17B  .162420  .462870  .374190  .1180 Uiso 1.000 H
  H17C  .220380  .563410  .438720  .1180 Uiso 1.000 H
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
  O16  .0705(17)  .079(2)  .0517(14)  .0013(16)  .0074(14)  .0084(14)
  N1  .0567(17)  .0609(18)  .0417(14)  .0046(16)  -.0049(13)  .0078(14)
  C2  .0513(18)  .0566(19)  .0466(16)  .0000(18)  -.0017(16)  .0049(15)
  C3  .0544(19)  .064(2)  .0490(18)  .003(2)  -.0053(17)  .0142(17)
  C4  .0525(19)  .052(2)  .0440(16)  -.0042(17)  -.0054(15)  .0052(15)
  C5  .056(2)  .053(2)  .0437(16)  -.0001(17)  -.0033(15)  .0063(15)
  C6  .059(2)  .069(2)  .0528(19)  .010(2)  -.0047(17)  .0055(19)
  C7  .064(2)  .068(2)  .062(2)  .009(2)  .0061(19)  -.0009(19)
  C8  .065(2)  .055(2)  .0481(18)  -.009(2)  .0003(18)  -.0041(16)
  C9  .065(2)  .053(2)  .0449(17)  -.010(2)  -.0057(17)  .0051(15)
  C10  .084(3)  .070(3)  .050(2)  -.010(3)  -.012(2)  .0120(18)
  C11  .116(4)  .076(3)  .051(2)  -.022(3)  -.017(3)  .014(2)
  C12  .111(4)  .071(3)  .050(2)  -.023(3)  .007(2)  .003(2)
  C13  .081(3)  .063(2)  .057(2)  -.020(2)  .020(2)  -.0102(19)
  C14  .150(6)  .158(7)  .114(5)  -.041(6)  .045(5)  -.027(5)
  C15  .059(2)  .055(2)  .0533(19)  -.0064(18)  .0043(17)  .0035(17)
  C17  .074(3)  .086(3)  .076(3)  .019(3)  .009(3)  .006(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O16 C15 . . 1.236(3) yes
  N1 C2 . . 1.368(5) yes
  N1 C5 . . 1.367(4) yes
  N1 H1 . .  .96(4) no
  C2 C3 . . 1.385(3) no
  C2 C15 . . 1.444(4) no
  C3 C4 . . 1.404(5) no
  C4 C9 . . 1.441(3) no
  C4 C5 . . 1.393(4) no
  C5 C6 . . 1.409(6) no
  C6 C7 . . 1.347(5) no
  C7 C8 . . 1.422(5) no
  C8 C9 . . 1.409(6) no
  C8 C13 . . 1.425(5) no
  C9 C10 . . 1.415(5) no
  C10 C11 . . 1.373(5) no
  C11 C12 . . 1.391(8) no
  C12 C13 . . 1.340(6) no
  C13 C14 . . 1.464(7) no
  C15 C17 . . 1.500(6) no
  C3 H3 . .  .9300 no
  C6 H6 . .  .9299 no
  C7 H7 . .  .9304 no
  C10 H10 . .  .9296 no
  C11 H11 . .  .9307 no
  C12 H12 . .  .9301 no
  C14 H14A . .  .9603 no
  C14 H14B . .  .9594 no
  C14 H14C . .  .9606 no
  C17 H17A . .  .9603 no
  C17 H17B . .  .9596 no
  C17 H17C . .  .9604 no
_cod_database_code 2200703