#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009125.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_2009125
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1857
_journal_page_last  1859
_publ_section_title
;
3-(2-Methylphenyl)propanoic acid
;
loop_
_publ_author_name
  'Gerkin, Roger E.'
_chemical_name_common
;
3-(2-methylphenyl)propan-1-oic acid
;
_chemical_formula_moiety  'C10 H12 O2'
_chemical_formula_sum  'C10 H12 O2'
_chemical_formula_weight  164.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  5.3180(10)
_cell_length_b  23.1000(10)
_cell_length_c  7.619(2)
_cell_angle_alpha  90
_cell_angle_beta  109.920(10)
_cell_angle_gamma  90
_cell_volume  879.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.239
_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
  O1  .2758(3)  .50972(7)  .2637(2)  .0565(6) Uij ? ?
  O2  .2631(3)  .45398(7)  .4989(2)  .0525(5) Uij ? ?
  C1  .1642(4)  .46989(10)  .3376(3)  .0409(7) Uij ? ?
  C2  -.0906(4)  .44682(9)  .2029(3)  .0431(7) Uij ? ?
  C3  -.2152(4)  .40044(9)  .2899(3)  .0410(7) Uij ? ?
  C4  -.4690(4)  .37274(9)  .1608(3)  .0364(7) Uij ? ?
  C5  -.5959(5)  .33010(9)  .2318(3)  .0408(7) Uij ? ?
  C6  -.8316(5)  .30588(10)  .1162(3)  .0487(8) Uij ? ?
  C7  -.9455(5)  .32230(10)
  -.0679(3)  .0510(8) Uij ? ?
  C8  -.8203(5)  .36360(10)
  -.1397(3)  .0522(8) Uij ? ?
  C9  -.5834(5)  .38826(10)  -.0252(3)  .0468(8) Uij ? ?
  C10  -.4785(5)  .31090(10)
  .4332(3)  .0622(9) Uij ? ?
  H1  .450(6)  .5230(10)
  .345(4)  .130(10)
  Uiso ? ?
  H2A  -.2178  .4788  .1601  .0517 Uiso calc C2
  H2B  -.0538  .4300  .0961  .0517 Uiso calc C2
  H3A  -.2565  .4182  .3937  .0493 Uiso calc C3
  H3B  -.0824  .3697  .3380  .0493 Uiso calc C3
  H6  -.9201  .2762  .1663  .0585 Uiso calc C6
  H7 -1.1140  .3049  -.1469  .0612 Uiso calc C7
  H8  -.8981  .3754  -.2707  .0626 Uiso calc C8
  H9  -.4947  .4174  -.0772  .0561 Uiso calc C9
  H10A  -.2911  .2997  .4608  .0747 Uiso calc C10
  H10B  -.4888  .3427  .5153  .0747 Uiso calc C10
  H10C  -.5796  .2776  .4537  .0747 Uiso calc C10
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
  O1  .0520(10)
  .0650(10)
  .0480(10)
  -.0216(10)  .0118(10)  .0087(10)
  O2  .0460(10)
  .0670(10)
  .0391(10)  -.0159(9)  .0081(8)  .0069(9)
  C1  .0360(10)
  .0450(10)
  .0460(10)
  -.0030(10)
  .0190(10)
  -.0040(10)
  C2  .0390(10)
  .047(2)  .0440(10)
  -.0030(10)
  .0140(10)
  -.0010(10)
  C3  .0350(10)
  .0480(10)
  .0390(10)
  -.0030(10)
  .0110(10)
  .0010(10)
  C4  .0320(10)
  .0410(10)
  .0360(10)
  .0000(10)
  .0120(10)
  -.0040(10)
  C5  .043(2)  .0390(10)
  .0420(10)
  .0000(10)
  .0150(10)
  .0010(10)
  C6  .048(2)  .048(2)  .050(2)  -.0100(10)
  .0160(10)
  -.0030(10)
  C7  .0410(10)
  .056(2)  .051(2)  -.0110(10)
  .0090(10)
  -.0140(10)
  C8  .049(2)  .064(2)  .0390(10)
  -.0010(10)
  .0100(10)
  -.0030(10)
  C9  .0420(10)
  .054(2)  .0440(10)
  -.0060(10)
  .0140(10)
  .0020(10)
  C10  .062(2)  .065(2)  .055(2)  -.013(2)  .0140(10)
  .0120(10)
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
  O1 C1 ? ? 1.320(3) yes
  O1 H1 ? ?  .97(3) no
  O2 C1 ? ? 1.217(2) yes
  C1 C2 ? ? 1.492(3) no
  C2 C3 ? ? 1.525(3) no
  C2 H2A ? ?  .980 no
  C2 H2B ? ?  .980 no
  C3 C4 ? ? 1.514(3) no
  C3 H3A ? ?  .980 no
  C3 H3B ? ?  .980 no
  C4 C5 ? ? 1.403(3) no
  C4 C9 ? ? 1.385(3) no
  C5 C6 ? ? 1.381(3) no
  C5 C10 ? ? 1.513(3) no
  C6 C7 ? ? 1.378(3) no
  C6 H6 ? ?  .980 no
  C7 C8 ? ? 1.378(3) no
  C7 H7 ? ?  .980 no
  C8 C9 ? ? 1.387(3) no
  C8 H8 ? ?  .980 no
  C9 H9 ? ?  .980 no
  C10 H10A ? ?  .980 no
  C10 H10B ? ?  .980 no
  C10 H10C ? ?  .980 no