#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013198.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_2013198
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1
_journal_page_last  o3
_publ_section_title
;
A triclinic polymorph of benzanilide: disordered molecules form hydrogen-bonded
chains
;
loop_
_publ_author_name
  'Bowes, Katharine F.'
  'Glidewell, Christopher'
  'Low, John N.'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_chemical_name_common  Benzanilide
_chemical_formula_moiety  'C13 H11 N O'
_chemical_formula_sum  'C13 H11 N O'
_chemical_formula_weight  197.23
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.3406(5)
_cell_length_b  7.7727(7)
_cell_length_c  12.3901(15)
_cell_angle_alpha  72.702(3)
_cell_angle_beta  79.389(3)
_cell_angle_gamma  89.914(5)
_cell_volume  481.89(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  120.00(10)
_exptl_crystal_density_diffrn  1.359
_diffrn_ambient_temperature  120.00(10)
loop_
_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
_atom_site_type_symbol
  O11 -0.1228(5) 0.7445(8) 0.0032(3) 0.0310(9) Uani d P 0.839(5) A 1 O
  C11 0.3558(7) 0.7580(4) -0.1536(2) 0.0205(7) Uani d P 0.839(5) A 1 C
  C12 0.1972(7) 0.8436(5) -0.2274(3) 0.0218(8) Uani d P 0.839(5) A 1 C
  C13 0.2568(10) 0.8509(8) -0.3418(3) 0.0265(9) Uani d P 0.839(5) A 1 C
  C14 0.4726(13) 0.7742(11) -0.3849(4) 0.0287(10) Uani d P 0.839(5) A 1 C
  C15 0.6307(9) 0.6894(8) -0.3111(4) 0.0274(9) Uani d P 0.839(5) A 1 C
  C16 0.5744(6) 0.6806(4) -0.1961(3) 0.0240(8) Uani d P 0.839(5) A 1 C
  C17 0.0825(5) 0.7454(4) 0.0341(3) 0.0233(7) Uani d P 0.839(5) A 1 C
  N11 0.3126(4) 0.7517(3) -0.0365(2) 0.0236(6) Uani d P 0.839(5) A 1 N
  C21 0.0876(7) 0.7398(4) 0.1551(2) 0.0237(8) Uani d P 0.839(5) A 1 C
  C22 -0.1161(6) 0.6534(5) 0.2412(3) 0.0257(8) Uani d P 0.839(5) A 1 C
  C23 -0.1225(10) 0.6464(10) 0.3541(4) 0.0277(9) Uani d P 0.839(5) A 1 C
  C24 0.0742(16) 0.7284(14) 0.3831(4) 0.0305(10) Uani d P 0.839(5) A 1 C
  C25 0.2777(11) 0.8169(9) 0.2974(4) 0.0318(11) Uani d P 0.839(5) A 1 C
  C26 0.2871(7) 0.8208(5) 0.1846(3) 0.0261(9) Uani d P 0.839(5) A 1 C
  N31 0.2751(7) 0.7473(5) 0.0386(3) 0.049(4) Uiso d PRD 0.161(5) A 2 N
  C37 0.129(3) 0.753(3) -0.0384(11) 0.041(4) Uiso d PD 0.161(5) A 2 C
  O31 -0.108(3) 0.744(5) -0.022(3) 0.041(4) Uiso d PD 0.161(5) A 2 O
  C31 0.187(3) 0.737(3) 0.1560(8) 0.026(4) Uiso d PGD 0.161(5) A 2 C
  C32 -0.038(3) 0.649(3) 0.2266(17) 0.026(4) Uiso d PG 0.161(5) A 2 C
  C33 -0.094(5) 0.645(5) 0.3413(17) 0.026(4) Uiso d PG 0.161(5) A 2 C
  C34 0.074(7) 0.730(6) 0.3855(14) 0.026(4) Uiso d PG 0.161(5) A 2 C
  C35 0.299(6) 0.817(5) 0.3149(19) 0.026(4) Uiso d PG 0.161(5) A 2 C
  C36 0.355(3) 0.821(3) 0.2001(16) 0.026(4) Uiso d PG 0.161(5) A 2 C
  C41 0.254(3) 0.761(3) -0.1574(13) 0.036(4) Uiso d PGD 0.161(5) A 2 C
  C42 0.135(4) 0.852(3) -0.247(2) 0.036(4) Uiso d PG 0.161(5) A 2 C
  C43 0.246(6) 0.864(5) -0.3602(17) 0.036(4) Uiso d PG 0.161(5) A 2 C
  C44 0.475(7) 0.784(6) -0.3831(15) 0.036(4) Uiso d PG 0.161(5) A 2 C
  C45 0.594(5) 0.693(5) -0.293(2) 0.036(4) Uiso d PG 0.161(5) A 2 C
  C46 0.483(3) 0.681(3) -0.1803(18) 0.036(4) Uiso d PG 0.161(5) A 2 C
  H12 0.0488 0.8969 -0.1994 0.026 Uiso calc PR 0.839(5) A 1 H
  H13 0.1478 0.9096 -0.3923 0.032 Uiso calc PR 0.839(5) A 1 H
  H14 0.5109 0.7800 -0.4639 0.034 Uiso calc PR 0.839(5) A 1 H
  H15 0.7791 0.6366 -0.3396 0.033 Uiso calc PR 0.839(5) A 1 H
  H16 0.6840 0.6221 -0.1458 0.029 Uiso calc PR 0.839(5) A 1 H
  H11 0.4488 0.7518 -0.0059 0.028 Uiso calc PR 0.839(5) A 1 H
  H22 -0.2533 0.5982 0.2221 0.031 Uiso calc PR 0.839(5) A 1 H
  H23 -0.2623 0.5850 0.4123 0.033 Uiso calc PR 0.839(5) A 1 H
  H24 0.0699 0.7241 0.4608 0.037 Uiso calc PR 0.839(5) A 1 H
  H25 0.4118 0.8753 0.3165 0.038 Uiso calc PR 0.839(5) A 1 H
  H26 0.4297 0.8788 0.1269 0.031 Uiso calc PR 0.839(5) A 1 H
  H31 0.4412 0.7501 0.0146 0.059 Uiso calc PR 0.161(5) A 2 H
  H32 -0.1528 0.5913 0.1964 0.031 Uiso calc PR 0.161(5) A 2 H
  H33 -0.2479 0.5853 0.3896 0.031 Uiso calc PR 0.161(5) A 2 H
  H34 0.0354 0.7272 0.4639 0.031 Uiso calc PR 0.161(5) A 2 H
  H35 0.4138 0.8750 0.3451 0.031 Uiso calc PR 0.161(5) A 2 H
  H36 0.5088 0.8809 0.1519 0.031 Uiso calc PR 0.161(5) A 2 H
  H42 -0.0215 0.9059 -0.2317 0.044 Uiso calc PR 0.161(5) A 2 H
  H43 0.1652 0.9259 -0.4217 0.044 Uiso calc PR 0.161(5) A 2 H
  H44 0.5511 0.7926 -0.4602 0.044 Uiso calc PR 0.161(5) A 2 H
  H45 0.7504 0.6392 -0.3088 0.044 Uiso calc PR 0.161(5) A 2 H
  H46 0.5637 0.6191 -0.1188 0.044 Uiso calc PR 0.161(5) A 2 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
  O11 0.0221(13) 0.0532(15) 0.021(2) 0.0018(10) -0.0043(10) -0.0152(18)
  C11 0.0197(16) 0.0194(15) 0.0212(17) -0.0035(14) -0.0025(12) -0.0054(12)
  C12 0.0187(16) 0.0250(16) 0.025(2) 0.0027(13) -0.0078(14) -0.0097(15)
  C13 0.0266(17) 0.0258(19) 0.026(2) -0.0021(13) -0.0098(17) -0.0039(17)
  C14 0.0342(18) 0.027(2) 0.0248(18) -0.0052(14) -0.0004(13) -0.0114(13)
  C15 0.0263(19) 0.0255(17) 0.031(2) 0.0004(15) -0.0001(15) -0.0127(17)
  C16 0.0217(17) 0.0210(15) 0.028(2) 0.0014(14) -0.0065(14) -0.0046(13)
  C17 0.0206(15) 0.0218(14) 0.0262(18) 0.0005(11) -0.0018(12) -0.0069(13)
  N11 0.0166(12) 0.0306(14) 0.0234(15) 0.0005(10) -0.0053(10) -0.0070(11)
  C21 0.0216(16) 0.0278(17) 0.0229(19) 0.0056(16) -0.0051(14) -0.0091(13)
  C22 0.0181(17) 0.0275(17) 0.033(2) 0.0048(16) -0.0058(15) -0.0108(14)
  C23 0.0251(19) 0.0312(18) 0.025(2) 0.0043(15) -0.0003(13) -0.0080(16)
  C24 0.0377(19) 0.0330(19) 0.0221(18) 0.0098(14) -0.0079(13) -0.0089(13)
  C25 0.034(2) 0.0312(18) 0.036(3) 0.0015(15) -0.0141(19) -0.014(2)
  C26 0.0212(17) 0.0257(17) 0.0298(19) 0.0006(16) -0.0050(14) -0.0059(14)
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
  O11 C17 . 1.227(4) no
  C11 C12 . 1.385(4) no
  C11 C16 . 1.400(4) no
  C11 N11 . 1.412(4) no
  C12 C13 . 1.379(4) no
  C12 H12 . 0.95 no
  C13 C14 . 1.389(4) no
  C13 H13 . 0.95 no
  C14 C15 . 1.381(5) no
  C14 H14 . 0.95 no
  C15 C16 . 1.382(5) no
  C15 H15 . 0.95 no
  C16 H16 . 0.95 no
  C17 N11 . 1.362(3) no
  C17 C21 . 1.491(4) no
  N11 H11 . 0.88 no
  C21 C22 . 1.386(4) no
  C21 C26 . 1.396(4) no
  C22 C23 . 1.378(5) no
  C22 H22 . 0.95 no
  C23 C24 . 1.384(5) no
  C23 H23 . 0.95 no
  C24 C25 . 1.388(4) no
  C24 H24 . 0.95 no
  C25 C26 . 1.380(4) no
  C25 H25 . 0.95 no
  C26 H26 . 0.95 no
  N31 C37 . 1.331(9) no
  N31 C31 . 1.422(9) no
  N31 H31 . 0.88 no
  C37 O31 . 1.241(10) no
  C37 C41 . 1.487(10) no
  C31 C32 . 1.39 no
  C31 C36 . 1.39 no
  C32 C33 . 1.39 no
  C32 H32 . 0.95 no
  C33 C34 . 1.39 no
  C33 H33 . 0.95 no
  C34 C35 . 1.39 no
  C34 H34 . 0.95 no
  C35 C36 . 1.39 no
  C35 H35 . 0.95 no
  C36 H36 . 0.95 no
  C41 C42 . 1.39 no
  C41 C46 . 1.39 no
  C42 C43 . 1.39 no
  C42 H42 . 0.95 no
  C43 C44 . 1.39 no
  C43 H43 . 0.95 no
  C44 C45 . 1.39 no
  C44 H44 . 0.95 no
  C45 C46 . 1.39 no
  C45 H45 . 0.95 no
  C46 H46 . 0.95 no
_cod_database_code 2013198