data_2202207
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o443
_journal_page_last  o444
_publ_section_title
;
2-[(4-Bromophenyl)amino]-1-phenylethanone
;
loop_
_publ_author_name
  'Saraogi, Ishu'
  'Mruthyunjayaswamy, B. H. M.'
  'Ijare, Omkar B.'
  'Jadegoud, Y'
  'Guru Row, T. N.'
_chemical_name_common  'p-bromoanilino acetophenone'
_chemical_formula_moiety  'C14 H12 Br N O'
_chemical_formula_sum  'C14 H12 Br N O'
_chemical_formula_structural  'C14 H12 Br N O'
_chemical_formula_iupac  'C14 H12 Br N O'
_chemical_formula_weight  290.15
_chemical_melting_point  439
_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  5.7609(9)
_cell_length_b  7.5689(11)
_cell_length_c  14.227(2)
_cell_angle_alpha  99.374(2)
_cell_angle_beta  91.216(2)
_cell_angle_gamma  96.778(2)
_cell_volume  607.27(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.587
_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_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
  Br1 0.43743(9) 0.85277(7) 0.16251(3) 0.0558(2) Uani d . 1 . . Br
  C4 -0.0071(7) 0.7351(5) 0.4223(3) 0.0376(10) Uani d . 1 . . C
  C9 -0.1970(7) 0.7097(5) 0.7617(3) 0.0366(10) Uani d . 1 . . C
  N1 -0.1440(6) 0.6989(5) 0.4956(2) 0.0486(10) Uani d . 1 . . N
  H1 -0.2859 0.6503 0.4823 0.058 Uiso calc R 1 . . H
  O1 -0.4484(6) 0.6275(5) 0.6248(2) 0.0618(9) Uani d . 1 . . O
  C1 0.2574(7) 0.8076(5) 0.2686(3) 0.0392(10) Uani d . 1 . . C
  C6 0.0314(8) 0.7235(6) 0.2534(3) 0.0445(11) Uani d . 1 . . C
  H6 -0.0323 0.6894 0.1916 0.053 Uiso calc R 1 . . H
  C7 -0.0631(7) 0.7378(6) 0.5940(3) 0.0405(10) Uani d . 1 . . C
  H7A -0.0091 0.8656 0.6111 0.049 Uiso calc R 1 . . H
  H7B 0.0679 0.6717 0.6027 0.049 Uiso calc R 1 . . H
  C2 0.3534(8) 0.8543(6) 0.3592(3) 0.0454(11) Uani d . 1 . . C
  H2 0.5066 0.9099 0.3695 0.054 Uiso calc R 1 . . H
  C3 0.2221(7) 0.8186(6) 0.4356(3) 0.0441(11) Uani d . 1 . . C
  H3 0.2883 0.8512 0.4971 0.053 Uiso calc R 1 . . H
  C8 -0.2535(8) 0.6866(5) 0.6579(3) 0.0408(10) Uani d . 1 . . C
  C5 -0.0992(7) 0.6899(6) 0.3288(3) 0.0422(11) Uani d . 1 . . C
  H5 -0.2529 0.6357 0.3177 0.051 Uiso calc R 1 . . H
  C14 -0.3667(8) 0.6519(6) 0.8206(3) 0.0503(12) Uani d . 1 . . C
  H14 -0.5136 0.6004 0.7947 0.060 Uiso calc R 1 . . H
  C13 -0.3209(10) 0.6695(7) 0.9168(4) 0.0628(14) Uani d . 1 . . C
  H13 -0.4373 0.6306 0.9557 0.075 Uiso calc R 1 . . H
  C10 0.0199(8) 0.7858(6) 0.8022(3) 0.0515(12) Uani d . 1 . . C
  H10 0.1363 0.8260 0.7636 0.062 Uiso calc R 1 . . H
  C11 0.0652(9) 0.8025(7) 0.8986(4) 0.0672(15) Uani d . 1 . . C
  H11 0.2116 0.8537 0.9251 0.081 Uiso calc R 1 . . H
  C12 -0.1064(11) 0.7434(7) 0.9561(3) 0.0680(15) Uani d . 1 . . C
  H12 -0.0761 0.7538 1.0214 0.082 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
  Br1 0.0572(3) 0.0634(3) 0.0492(3) 0.0032(2) 0.0180(2) 0.0171(2)
  C4 0.041(3) 0.039(2) 0.034(2) 0.006(2) 0.004(2) 0.0058(19)
  C9 0.044(3) 0.031(2) 0.034(2) 0.0040(19) 0.006(2) 0.0045(18)
  N1 0.038(2) 0.073(3) 0.031(2) -0.0104(19) 0.0017(17) 0.0060(18)
  O1 0.045(2) 0.089(3) 0.045(2) -0.0127(18) -0.0014(16) 0.0090(17)
  C1 0.041(3) 0.043(2) 0.036(3) 0.009(2) 0.010(2) 0.010(2)
  C6 0.043(3) 0.054(3) 0.034(2) 0.004(2) -0.003(2) 0.004(2)
  C7 0.043(3) 0.047(3) 0.030(2) 0.003(2) 0.003(2) 0.0037(19)
  C2 0.039(3) 0.050(3) 0.043(3) -0.004(2) 0.001(2) 0.001(2)
  C3 0.043(3) 0.055(3) 0.030(2) 0.000(2) -0.001(2) 0.000(2)
  C8 0.046(3) 0.038(2) 0.039(3) 0.005(2) 0.006(2) 0.0065(19)
  C5 0.032(2) 0.052(3) 0.039(3) -0.003(2) 0.000(2) 0.003(2)
  C14 0.054(3) 0.049(3) 0.044(3) -0.007(2) 0.007(2) 0.005(2)
  C13 0.073(4) 0.067(3) 0.047(3) -0.005(3) 0.018(3) 0.014(3)
  C10 0.046(3) 0.068(3) 0.038(3) -0.002(2) 0.005(2) 0.008(2)
  C11 0.059(3) 0.093(4) 0.046(3) 0.001(3) -0.010(3) 0.008(3)
  C12 0.095(5) 0.079(4) 0.031(3) 0.008(3) -0.001(3) 0.013(3)
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
  Br1 C1 . 1.903(4) ?
  C4 N1 . 1.365(5) ?
  C4 C3 . 1.390(6) ?
  C4 C5 . 1.395(6) ?
  C9 C14 . 1.379(6) ?
  C9 C10 . 1.384(6) ?
  C9 C8 . 1.483(6) ?
  N1 C7 . 1.438(5) ?
  N1 H1 . 0.8600 ?
  O1 C8 . 1.214(5) ?
  C1 C2 . 1.367(6) ?
  C1 C6 . 1.376(6) ?
  C6 C5 . 1.364(6) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.496(6) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C2 C3 . 1.381(6) ?
  C2 H2 . 0.9300 ?
  C3 H3 . 0.9300 ?
  C5 H5 . 0.9300 ?
  C14 C13 . 1.371(6) ?
  C14 H14 . 0.9300 ?
  C13 C12 . 1.363(7) ?
  C13 H13 . 0.9300 ?
  C10 C11 . 1.374(6) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.377(7) ?
  C11 H11 . 0.9300 ?
  C12 H12 . 0.9300 ?