#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006470.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_2006470
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1345
_journal_page_last   1347
_publ_section_title
;
3-Benzoyl-2-methylindole
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'M. Paz Martinez-Alcazar'
  'Isabel Fonseca'
  'Felix H. Cano'
  'J. Gonzalo Rodriguez'
  'Anahi Urrutia'
_chemical_formula_sum   'C16 H13 N O'
_chemical_formula_weight   235.27
_chemical_melting_point  .354E-305
_symmetry_cell_setting   monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a   22.822(3)
_cell_length_b   7.6670(10)
_cell_length_c   14.6970(10)
_cell_angle_alpha   90.00
_cell_angle_beta   106.310(10)
_cell_angle_gamma   90.00
_cell_volume   2468.1(5)
_cell_formula_units_Z   8
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.266
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0644
_refine_ls_wR_factor_obs  .1503
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
  N1  .76425(7)  .0340(2)  .69921(11)  .0456(4) Uani d . 1 . N
  H1  .75616  .0333  .63843  .055 Uiso calc R 1 . H
  C2  .72191(8)  .0210(2)  .74814(12)  .0392(4) Uani d . 1 . C
  C3  .75184(8)  .0257(2)  .84531(12)  .0369(4) Uani d . 1 . C
  C4  .81656(8)  .0430(2)  .85363(13)  .0385(4) Uani d . 1 . C
  C5  .86890(8)  .0604(3)  .92956(14)  .0507(5) Uani d . 1 . C
  H5  .86667  .0571  .99175  .061 Uiso calc R 1 . H
  C6  .92442(9)  .0827(3)  .9099(2)  .0627(6) Uani d . 1 . C
  H6  .95961  .0965  .9599  .075 Uiso calc R 1 . H
  C7  .92884(10)  .0851(3)  .8180(2)  .0647(6) Uani d . 1 . C
  H7  .96696  .0981  .8075  .078 Uiso calc R 1 . H
  C8  .87805(10)  .0686(3)  .7419(2)  .0561(6) Uani d . 1 . C
  H8  .88089  .0707  .6800  .067 Uiso calc R 1 . H
  C9  .82214(9)  .0487(2)  .76114(13)  .0424(5) Uani d . 1 . C
  C10  .72769(8)  .0051(2)  .92488(13)  .0398(4) Uani d . 1 . C
  O11  .76218(6)  -.0201(2) 1.00529(10)  .0586(4) Uani d . 1 . O
  C12  .66043(8)  .0114(2)  .91364(13)  .0421(5) Uani d . 1 . C
  C13  .62522(9)  .1517(3)  .8710(2)  .0589(6) Uani d . 1 . C
  H13  .64310  .2437  .8472  .071 Uiso calc R 1 . H
  C14  .56343(11)  .1555(4)  .8635(2)  .0780(8) Uani d . 1 . C
  H14  .53980  .2502  .8352  .094 Uiso calc R 1 . H
  C15  .53692(11)  .0180(4)  .8983(2)  .0839(9) Uani d . 1 . C
  H15  .49527  .0193  .8924  .101 Uiso calc R 1 . H
  C16  .57199(10)  -.1205(4)  .9416(2)  .0725(7) Uani d . 1 . C
  H16  .55395  -.2124  .9650  .087 Uiso calc R 1 . H
  C17  .63383(9)  -.1242(3)  .95057(14)  .0528(5) Uani d . 1 . C
  H17  .65756  -.2170  .98119  .063 Uiso calc R 1 . H
  C18  .65666(9)  .0035(3)  .69231(14)  .0528(5) Uani d . 1 . C
  H18A  .6389  .1173  .6782  .079 Uiso calc R 1 . H
  H18B  .6349  -.0609  .7285  .079 Uiso calc R 1 . H
  H18C  .65418  -.0572  .6342  .079 Uiso calc R 1 . 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
  N1  .0575(10)  .0527(9)  .0280(9)  -.0061(7)  .0142(7)  -.0023(6)
  C2  .0473(10)  .0385(9)  .0310(10)  -.0048(7)  .0096(8)  -.0002(7)
  C3  .0392(9)  .0396(9)  .0317(10)  -.0035(6)  .0096(7)  .0003(7)
  C4  .0391(9)  .0393(9)  .0370(10)  -.0020(6)  .0107(7)  .0006(7)
  C5  .0425(10)  .0620(12)  .0445(11)  -.0029(8)  .0072(8)  .0062(9)
  C6  .0371(10)  .0747(14)  .072(2)  -.0011(9)  .0081(10)  .0114(11)
  C7  .0474(11)  .0700(14)  .085(2)  .0025(10)  .0324(11)  .0053(12)
  C8  .0629(13)  .0559(11)  .0613(13)  -.0017(9)  .0367(11)  -.0003(9)
  C9  .0503(11)  .0408(9)  .0391(11)  -.0023(7)  .0177(8)  -.0018(7)
  C10  .0413(9)  .0456(9)  .0318(10)  -.0038(7)  .0091(7)  .0008(7)
  O11  .0473(8)  .0962(11)  .0316(8)  -.0008(7)  .0097(6)  .0101(6)
  C12  .0409(9)  .0497(10)  .0363(11)  -.0036(7)  .0121(8)  -.0035(7)
  C13  .0530(11)  .0606(12)  .0615(13)  .0053(9)  .0136(9)  .0000(10)
  C14  .0547(13)  .093(2)  .080(2)  .0207(13)  .0098(12)  -.0107(14)
  C15  .0396(11)  .129(2)  .083(2)  -.0069(13)  .0169(12)  -.026(2)
  C16  .0496(12)  .103(2)  .0677(15)  -.0256(13)  .0216(11)  -.0093(13)
  C17  .0497(11)  .0639(12)  .0459(11)  -.0128(9)  .0151(8)  -.0017(9)
  C18  .0520(12)  .0612(12)  .0370(12)  -.0101(9)  -.0009(9)  -.0008(8)
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
  N1 C2 . 1.361(2) no
  N1 C9 . 1.382(3) no
  C2 C3 . 1.400(3) no
  C2 C18 . 1.491(3) no
  C3 C10 . 1.435(3) no
  C3 C4 . 1.453(2) no
  C4 C5 . 1.393(3) no
  C4 C9 . 1.401(3) no
  C5 C6 . 1.387(3) no
  C6 C7 . 1.384(4) no
  C7 C8 . 1.372(3) no
  C8 C9 . 1.391(3) no
  C10 O11 . 1.237(2) no
  C10 C12 . 1.498(2) no
  C12 C13 . 1.384(3) no
  C12 C17 . 1.388(3) no
  C13 C14 . 1.384(3) no
  C14 C15 . 1.383(4) no
  C15 C16 . 1.373(4) no
  C16 C17 . 1.380(3) no
_cod_database_code 2006470