data_2202346
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1235
_journal_page_last  o1236
_publ_section_title
;
7-Methoxy-4,6-dimethyl-3H-isobenzofuran-1-one
;
loop_
_publ_author_name
  'Wang, Jian-Feng'
  'Lin, Xin'
  'Huang, Yao-Jian'
  'Su, Wen-Jin'
  'Zhao, Yu-Fen'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C11 H12 O3'
_chemical_formula_sum  'C11 H12 O3'
_chemical_formula_iupac  'C11 H12 O3'
_chemical_formula_weight  192.21
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  7.5508(7)
_cell_length_b  12.6160(10)
_cell_length_c  10.1223(9)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  964.27(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.324
_diffrn_ambient_temperature  298(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
  O1 0.3423(5) 0.9901(2) 0.4999(4) 0.0670(10)
  Uani d . 1 . . O
  O2 0.2527(5) 0.9312(3) 0.3053(4) 0.0690(10)
  Uani d . 1 . . O
  O3 0.2614(4) 0.6788(2) 0.3127(4) 0.0550(10)
  Uani d . 1 . . O
  C1 0.3061(6) 0.9115(4) 0.4148(5) 0.0520(10)
  Uani d . 1 . . C
  C2 0.3997(8) 0.9475(4) 0.6241(5) 0.0600(10)
  Uani d . 1 . . C
  C3 0.3990(5) 0.8311(3) 0.6058(4) 0.0400(10)
  Uani d . 1 . . C
  C4 0.4399(5) 0.7506(4) 0.6960(5) 0.0410(10)
  Uani d . 1 . . C
  C5 0.4198(6) 0.6486(4) 0.6492(4) 0.0430(10)
  Uani d . 1 . . C
  C6 0.3643(5) 0.6247(3) 0.5223(4) 0.0420(10)
  Uani d . 1 . . C
  C7 0.3257(6) 0.7049(4) 0.4340(5) 0.0430(10)
  Uani d . 1 . . C
  C8 0.3440(6) 0.8101(3) 0.4787(5) 0.0440(10)
  Uani d . 1 . . C
  C9 0.4964(7) 0.7760(4) 0.8333(5) 0.0560(10)
  Uani d . 1 . . C
  C10 0.3463(7) 0.5103(3) 0.4784(6) 0.0590(10)
  Uani d . 1 . . C
  C11 0.3633(8) 0.7076(5) 0.2007(6) 0.068(2) Uani d . 1 . . C
  H2a 0.3194 0.9679 0.6944 0.072 Uiso calc R 1 . . H
  H2b 0.5177 0.9724 0.6457 0.072 Uiso calc R 1 . . H
  H5 0.4450 0.5927 0.7061 0.051 Uiso calc R 1 . . H
  H9a 0.3940 0.7906 0.8865 0.084 Uiso calc R 1 . . H
  H9b 0.5723 0.8371 0.8323 0.084 Uiso calc R 1 . . H
  H9C 0.5595 0.7168 0.8698 0.084 Uiso calc R 1 . . H
  H10a 0.2270 0.4975 0.4498 0.088 Uiso calc R 1 . . H
  H10b 0.3742 0.4642 0.5509 0.088 Uiso calc R 1 . . H
  H10c 0.4264 0.4969 0.4067 0.088 Uiso calc R 1 . . H
  H11a 0.3037 0.6848 0.1219 0.102 Uiso calc R 1 . . H
  H11b 0.4775 0.6743 0.2057 0.102 Uiso calc R 1 . . H
  H11c 0.3778 0.7832 0.1987 0.102 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
  O1 0.101(3) 0.038(2) 0.062(2) 0.005(2) 0.003(2) 0.007(2)
  O2 0.089(3) 0.062(2) 0.056(2) 0.014(2) -0.001(2) 0.023(2)
  O3 0.062(2) 0.063(2) 0.042(2) -0.011(2) -0.004(2) -0.002(2)
  C1 0.056(3) 0.048(3) 0.052(3) 0.004(2) 0.008(2) 0.011(2)
  C2 0.077(3) 0.050(3) 0.052(3) -0.002(2) 0.005(2) -0.007(2)
  C3 0.043(2) 0.038(2) 0.040(2) 0.000(2) 0.005(2) -0.005(2)
  C4 0.038(2) 0.047(2) 0.038(2) 0.002(2) 0.009(2) 0.003(2)
  C5 0.045(2) 0.047(3) 0.036(2) 0.005(2) 0.002(2) 0.014(2)
  C6 0.044(2) 0.038(2) 0.043(3) -0.001(2) 0.005(2) 0.002(2)
  C7 0.043(2) 0.053(3) 0.034(2) -0.002(2) 0.001(2) 0.001(2)
  C8 0.047(2) 0.043(2) 0.042(3) -0.001(2) 0.004(2) 0.006(2)
  C9 0.069(3) 0.058(3) 0.042(3) 0.001(2) -0.004(2) 0.001(2)
  C10 0.080(3) 0.043(2) 0.054(3) -0.005(2) -0.001(3) -0.003(2)
  C11 0.083(4) 0.083(4) 0.039(3) -0.006(3) 0.003(3) -0.003(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
  O1 C1 . 1.342(6) yes
  O1 C2 . 1.434(7) yes
  O2 C1 . 1.205(6) yes
  O3 C7 . 1.361(6) yes
  O3 C11 . 1.418(7) yes
  C1 C8 . 1.462(6) yes
  C2 C3 . 1.480(7) yes
  C3 C8 . 1.377(7) yes
  C3 C4 . 1.400(7) yes
  C4 C5 . 1.381(7) yes
  C4 C9 . 1.489(7) yes
  C5 C6 . 1.385(6) yes
  C6 C7 . 1.381(6) yes
  C6 C10 . 1.515(6) yes
  C7 C8 . 1.409(6) yes
  C2 H2a . 0.97 no
  C2 H2b . 0.97 no
  C5 H5 . 0.93 no
  C9 H9a . 0.96 no
  C9 H9b . 0.96 no
  C9 H9C . 0.96 no
  C10 H10a . 0.96 no
  C10 H10b . 0.96 no
  C10 H10c . 0.96 no
  C11 H11a . 0.96 no
  C11 H11b . 0.96 no
  C11 H11c . 0.96 no