#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014315.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_2014315
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o153
_journal_page_last  o154
_publ_section_title
;
1-(1<i>H</i>-Indol-3-ylcarbonyl)-<i>N</i>-(4-methoxybenzyl)formamide
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_[local]_cod_cif_authors_sg_H-M  'P n'
loop_
_publ_author_name
  'Sonar, Vijayakumar N.'
  'Parkin, Sean'
  'Crooks, Peter A.'
_chemical_formula_moiety  'C18 H16 N2 O3'
_chemical_formula_sum  'C18 H16 N2 O3'
_chemical_formula_iupac  'C18 H16 N2 O3'
_chemical_formula_weight  308.33
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  4.9402(2)
_cell_length_b  5.6847(3)
_cell_length_c  25.9862(13)
_cell_angle_alpha  90.00
_cell_angle_beta  94.495(2)
_cell_angle_gamma  90.00
_cell_volume  727.54(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  90.0(2)
_exptl_crystal_density_diffrn  1.407
_diffrn_ambient_temperature  90.0(2)
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  N N1 0.8284(4) 0.1538(5) 0.49905(9) 0.0230(6) Uani d . 1 . .
  H H1N 0.9528 0.0506 0.4919 0.028 Uiso calc R 1 . .
  O O1 0.2239(4) 0.7693(4) 0.49321(8) 0.0239(5) Uani d . 1 . .
  O O2 0.7317(4) 0.7678(4) 0.40948(8) 0.0241(5) Uani d . 1 . .
  O O3 -0.4712(4) 1.5324(4) 0.24371(8) 0.0254(5) Uani d . 1 . .
  C C1 0.7525(6) 0.3408(6) 0.46990(12) 0.0228(7) Uani d . 1 . .
  H H1 0.8243 0.3806 0.4382 0.027 Uiso calc R 1 . .
  C C2 0.5532(5) 0.4682(5) 0.49286(11) 0.0203(6) Uani d . 1 . .
  C C3 0.5056(5) 0.3455(5) 0.54002(11) 0.0206(6) Uani d . 1 . .
  C C4 0.3310(6) 0.3769(6) 0.57925(11) 0.0230(7) Uani d . 1 . .
  H H4 0.2121 0.5083 0.5790 0.028 Uiso calc R 1 . .
  C C5 0.3353(6) 0.2126(6) 0.61845(12) 0.0245(7) Uani d . 1 . .
  H H5 0.2170 0.2324 0.6453 0.029 Uiso calc R 1 . .
  C C6 0.5090(6) 0.0174(6) 0.61981(12) 0.0266(7) Uani d . 1 . .
  H H6 0.5049 -0.0929 0.6472 0.032 Uiso calc R 1 . .
  C C7 0.6859(6) -0.0169(6) 0.58199(11) 0.0242(7) Uani d . 1 . .
  H H7 0.8064 -0.1473 0.5829 0.029 Uiso calc R 1 . .
  C C8 0.6798(6) 0.1486(5) 0.54225(11) 0.0212(6) Uani d . 1 . .
  C C9 0.4103(5) 0.6720(5) 0.47244(11) 0.0197(6) Uani d . 1 . .
  C C10 0.4931(5) 0.7685(5) 0.42063(11) 0.0188(6) Uani d . 1 . .
  N N11 0.2883(5) 0.8522(5) 0.38916(10) 0.0210(6) Uani d . 1 . .
  H H11 0.1238 0.8608 0.3998 0.025 Uiso calc R 1 . .
  C C12 0.3381(6) 0.9294(6) 0.33691(11) 0.0230(7) Uani d . 1 . .
  H H12A 0.3599 0.7896 0.3149 0.028 Uiso calc R 1 . .
  H H12B 0.5096 1.0200 0.3383 0.028 Uiso calc R 1 . .
  C C13 0.1117(6) 1.0791(5) 0.31306(11) 0.0217(7) Uani d . 1 . .
  C C14 0.0578(6) 1.2981(6) 0.33339(11) 0.0217(7) Uani d . 1 . .
  H H14 0.1601 1.3494 0.3638 0.026 Uiso calc R 1 . .
  C C15 -0.1407(6) 1.4436(5) 0.31056(12) 0.0221(7) Uani d . 1 . .
  H H15 -0.1761 1.5921 0.3254 0.027 Uiso calc R 1 . .
  C C16 -0.2894(6) 1.3701(5) 0.26528(11) 0.0204(6) Uani d . 1 . .
  C C17 -0.2453(6) 1.1502(5) 0.24511(11) 0.0210(6) Uani d . 1 . .
  H H17 -0.3509 1.0971 0.2152 0.025 Uiso calc R 1 . .
  C C18 -0.0440(5) 1.0069(6) 0.26906(11) 0.0210(6) Uani d . 1 . .
  H H18 -0.0125 0.8561 0.2549 0.025 Uiso calc R 1 . .
  C C19 -0.6412(6) 1.4591(6) 0.19967(12) 0.0287(7) Uani d . 1 . .
  H H19A -0.5281 1.4105 0.1722 0.043 Uiso calc R 1 . .
  H H19B -0.7582 1.5900 0.1874 0.043 Uiso calc R 1 . .
  H H19C -0.7538 1.3265 0.2091 0.043 Uiso calc R 1 . .
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 0.0156(12) 0.0248(15) 0.0290(14) 0.0065(11) 0.0046(11) 0.0012(11)
  O1 0.0169(10) 0.0287(12) 0.0265(11) 0.0047(9) 0.0049(8) -0.0002(10)
  O2 0.0129(10) 0.0291(12) 0.0307(12) -0.0004(10) 0.0046(8) 0.0016(9)
  O3 0.0198(11) 0.0253(12) 0.0304(11) 0.0054(9) -0.0024(8) -0.0007(10)
  C1 0.0188(16) 0.0253(17) 0.0246(15) -0.0002(13) 0.0040(12) -0.0012(13)
  C2 0.0162(14) 0.0243(17) 0.0206(14) 0.0023(13) 0.0015(11) 0.0006(13)
  C3 0.0140(14) 0.0207(16) 0.0272(15) -0.0006(12) 0.0015(12) -0.0025(12)
  C4 0.0179(15) 0.0259(18) 0.0256(15) 0.0010(13) 0.0031(12) -0.0028(13)
  C5 0.0176(15) 0.0310(18) 0.0254(15) 0.0026(14) 0.0058(12) 0.0013(15)
  C6 0.0261(16) 0.0290(18) 0.0246(15) -0.0017(14) 0.0021(12) 0.0032(13)
  C7 0.0199(14) 0.0240(17) 0.0284(17) 0.0022(14) 0.0005(12) 0.0009(14)
  C8 0.0175(14) 0.0219(16) 0.0242(14) 0.0001(13) 0.0003(11) -0.0003(13)
  C9 0.0137(14) 0.0213(16) 0.0239(15) -0.0010(13) 0.0013(11) 0.0005(12)
  C10 0.0129(15) 0.0180(16) 0.0252(14) -0.0002(12) 0.0008(12) -0.0033(12)
  N11 0.0122(11) 0.0266(14) 0.0248(12) 0.0015(11) 0.0048(9) 0.0018(11)
  C12 0.0164(14) 0.0278(17) 0.0256(16) 0.0026(13) 0.0072(12) 0.0040(13)
  C13 0.0154(14) 0.0266(18) 0.0238(15) 0.0003(13) 0.0050(12) 0.0031(13)
  C14 0.0157(14) 0.0258(17) 0.0236(15) -0.0058(13) 0.0019(12) -0.0010(13)
  C15 0.0189(15) 0.0222(17) 0.0259(15) 0.0002(13) 0.0062(12) -0.0008(13)
  C16 0.0161(14) 0.0222(16) 0.0236(15) -0.0003(12) 0.0049(12) 0.0007(13)
  C17 0.0197(14) 0.0240(17) 0.0198(14) -0.0026(13) 0.0049(12) 0.0017(13)
  C18 0.0187(14) 0.0191(16) 0.0259(16) 0.0003(13) 0.0066(12) 0.0003(13)
  C19 0.0220(16) 0.0358(19) 0.0274(16) 0.0002(14) -0.0035(13) 0.0005(15)
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 C1 . 1.342(4) ?
  N1 C8 . 1.389(4) ?
  N1 H1N . 0.8800 ?
  O1 C9 . 1.234(4) y
  O2 C10 . 1.235(3) y
  O3 C16 . 1.376(3) y
  O3 C19 . 1.428(3) y
  C1 C2 . 1.394(4) ?
  C1 H1 . 0.9500 ?
  C2 C9 . 1.437(4) y
  C2 C3 . 1.445(4) ?
  C3 C4 . 1.398(4) ?
  C3 C8 . 1.410(4) ?
  C4 C5 . 1.381(4) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.401(5) ?
  C5 H5 . 0.9500 ?
  C6 C7 . 1.379(4) ?
  C6 H6 . 0.9500 ?
  C7 C8 . 1.396(4) ?
  C7 H7 . 0.9500 ?
  C9 C10 . 1.539(4) y
  C10 N11 . 1.337(4) y
  N11 C12 . 1.466(4) y
  N11 H11 . 0.8800 ?
  C12 C13 . 1.500(4) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C14 . 1.387(4) ?
  C13 C18 . 1.389(4) ?
  C14 C15 . 1.381(4) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.401(4) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.379(4) ?
  C17 C18 . 1.394(4) ?
  C17 H17 . 0.9500 ?
  C18 H18 . 0.9500 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
_cod_database_code 2014315