#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006475.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_2006475
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1278
_journal_page_last   1280
_publ_section_title
;
 2-Bromo-3-methyl-2-butenoic Acid (2-Bromosenecioic Acid)
;
loop_
_publ_author_name
  'Gerkin, Roger E.'
_chemical_name_common   '2-bromosenecioic acid'
_chemical_formula_moiety   'C5 H7 Br O2 '
_chemical_formula_sum   'C5 H7 Br O2'
_chemical_formula_weight   179.01
_symmetry_cell_setting   Triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a   7.4058(9)
_cell_length_b   8.7129(10)
_cell_length_c   6.0114(6)
_cell_angle_alpha   94.915(10)
_cell_angle_beta   102.386(10)
_cell_angle_gamma   114.847(8)
_cell_volume   336.96(7)
_cell_formula_units_Z   2
_cell_measurement_temperature   296
_exptl_crystal_density_diffrn   1.764
_exptl_crystal_density_meas   none
_diffrn_ambient_temperature   296
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_calc_attached_atom
_atom_site_occupancy
  Br  .20585(7)  .68432(6)  .27517(8)  .0838(2) Uij ? ? 1
  O1  .4326(4)  .8336(3)  .7692(5)  .0806(10) Uij ? ? 1
  O2  .2744(4)  .9888(3)  .8449(5)  .0732(9) Uij ? ? 1
  C1  .2808(5)  .8706(5)  .7217(7)  .0540(10)
   Uij ? ? 1
  C2  .1132(5)  .7687(4)  .5076(7)  .0520(10)
   Uij ? ? 1
  C3  -.0829(6)  .7322(4)  .4761(7)  .0580(10)
  Uij ? ? 1
  C4  -.1653(6)  .7915(5)  .6545(9)  .0760(10)
  Uij ? ? 1
  C5  -.2468(6)  .6249(5)  .2529(9)  .0790(10)
  Uij ? ? 1
  H  .5488  .9138  .9003  .19(2) Uiso ? ? 1
  H1  -.2362  .6951  .7272  .0906 Uiso calc C4  .5
  H2  -.2632  .8326  .5802  .0906 Uiso calc C4  .5
  H3  -.0503  .8855  .7736  .0906 Uiso calc C4  .5
  H4  -.1381  .7454  .7943  .0906 Uiso calc C4  .5
  H5  -.3149  .7500  .5924  .0906 Uiso calc C4  .5
  H6  -.0967  .9179  .6943  .0906 Uiso calc C4  .5
  H7  -.3265  .6860  .1953  .0947 Uiso calc C5  .5
  H8  -.1806  .6046  .1363  .0947 Uiso calc C5  .5
  H9  -.3400  .5138  .2819  .0947 Uiso calc C5  .5
  H10  -.2532  .5098  .2267  .0947 Uiso calc C5  .5
  H11  -.2123  .6807  .1227  .0947 Uiso calc C5  .5
  H12  -.3817  .6139  .2640  .0947 Uiso calc C5  .5
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
  Br  .0932(4)  .0954(4)  .0641(3)  .0440(3)  .0274(3)  -.0022(2)
  O1  .067(2)  .082(2)  .084(2)  .043(2)  -.001(2)  -.022(2)
  O2  .075(2)  .074(2)  .073(2)  .0450(10)
   .0080(10)
  -.010(2)
  C1  .050(2)  .055(2)  .061(3)  .026(2)  .018(2)  .010(2)
  C2  .055(2)  .045(2)  .054(2)  .022(2)  .017(2)  .005(2)
  C3  .059(2)  .050(2)  .063(3)  .022(2)  .014(2)  .014(2)
  C4  .064(2)  .086(3)  .084(3)  .036(2)  .029(2)  .016(2)
  C5  .067(3)  .073(3)  .083(4)  .027(2)  .000(2)  .014(2)
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
  Br C2 ? ? 1.903(3) yes
  O1 C1 ? ? 1.277(4) no
  O1 H ? ?  .980(3) no
  O2 C1 ? ? 1.239(4) no
  C1 C2 ? ? 1.475(5) no
  C2 C3 ? ? 1.315(4) no
  C3 C4 ? ? 1.497(5) yes
  C3 C5 ? ? 1.510(6) yes
  C4 H1 ? ?  .980 no
  C4 H2 ? ?  .980 no
  C4 H3 ? ?  .980 no
  C4 H4 ? ?  .980 no
  C4 H5 ? ?  .980 no
  C4 H6 ? ?  .980 no
  C5 H7 ? ?  .980 no
  C5 H8 ? ?  .981 no
  C5 H9 ? ?  .981 no
  C5 H10 ? ?  .981 no
  C5 H11 ? ?  .980 no
  C5 H12 ? ?  .980 no
_cod_database_code 2006475