data_2200445
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o767
_journal_page_last  o768
_publ_section_title
;
1-Methylethyl 2-[(1-bromo-2-naphthyl)oxy]ethanoate
;
loop_
_publ_author_name
  'Janet M. S. Skakle'
  'Solange M. S. V. Wardell'
_chemical_formula_moiety  'C15 H15 Br O3'
_chemical_formula_sum  'C15 H15 Br O3'
_chemical_formula_iupac  'C15 H15 Br O3'
_chemical_formula_weight  323.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  10.3369(4)
_cell_length_b  4.7557(2)
_cell_length_c  14.2208(7)
_cell_angle_alpha  90.00
_cell_angle_beta  102.4951(18)
_cell_angle_gamma  90.00
_cell_volume  682.52(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.573
_diffrn_ambient_temperature  120(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  .88045(4)  .46057(13)  .29285(3)  .02619(15) Uani d . 1 . . Br
  C1  .6839(4)  .9920(14)  .0722(3)  .0231(11) Uani d . 1 . . C
  C2  .6901(5) 1.0579(11)  -.0237(4)  .0299(12) Uani d . 1 . . C
  H2  .6318 1.1956  -.0579  .036 Uiso calc R 1 . . H
  C3  .7779(5)  .9277(16)  -.0677(3)  .0326(13) Uani d . 1 . . C
  H3  .7810  .9748  -.1321  .039 Uiso calc R 1 . . H
  C4  .8640(6)  .7234(12)  -.0176(4)  .0314(12) Uani d . 1 . . C
  H4  .9241  .6309  -.0492  .038 Uiso calc R 1 . . H
  C5  .8636(5)  .6537(11)  .0763(4)  .0246(10) Uani d . 1 . . C
  H5  .9242  .5179  .1093  .029 Uiso calc R 1 . . H
  C6  .7714(5)  .7869(10)  .1238(3)  .0214(10) Uani d . 1 . . C
  C7  .7635(5)  .7257(10)  .2203(3)  .0217(9) Uani d . 1 . . C
  C8  .6723(5)  .8543(10)  .2632(3)  .0214(10) Uani d . 1 . . C
  C9  .5840(5) 1.0563(11)  .2109(4)  .0265(11) Uani d . 1 . . C
  H9  .5199 1.1446  .2398  .032 Uiso calc R 1 . . H
  C10  .5916(5) 1.1235(11)  .1188(4)  .0267(11) Uani d . 1 . . C
  H10  .5334 1.2621  .0850  .032 Uiso calc R 1 . . H
  O1  .6745(3)  .7845(8)  .3571(2)  .0265(8) Uani d . 1 . . O
  C11  .5798(4)  .9111(11)  .4034(3)  .0249(12) Uani d . 1 . . C
  H11A  .5779 1.1165  .3919  .030 Uiso calc R 1 . . H
  H11B  .6068  .8793  .4737  .030 Uiso calc R 1 . . H
  C12  .4420(5)  .7905(10)  .3663(3)  .0241(10) Uani d . 1 . . C
  O2  .3540(3)  .9384(11)  .4023(2)  .0237(7) Uani d . 1 . . O
  O3  .4171(4)  .5876(9)  .3152(3)  .0351(9) Uani d . 1 . . O
  C13  .2134(5)  .8627(11)  .3683(3)  .0257(11) Uani d . 1 . . C
  H13  .2043  .6535  .3641  .031 Uiso calc R 1 . . H
  C14  .1424(4)  .974(2)  .4428(3)  .0339(11) Uani d . 1 . . C
  H14A  .1766  .8804  .5045  .051 Uiso calc R 1 . . H
  H14B  .0472  .9375  .4219  .051 Uiso calc R 1 . . H
  H14C  .1574 1.1773  .4503  .051 Uiso calc R 1 . . H
  C15  .1626(5)  .9914(16)  .2690(3)  .0306(12) Uani d . 1 . . C
  H15A  .1718 1.1964  .2733  .046 Uiso calc R 1 . . H
  H15B  .0690  .9423  .2458  .046 Uiso calc R 1 . . H
  H15C  .2142  .9184  .2242  .046 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  .0219(2)  .0277(2)  .0278(2)  .0042(3)  .00291(15)  .0021(3)
  C1  .0177(19)  .026(3)  .0236(19)  -.002(2)  .0009(15)  .001(3)
  C2  .029(3)  .027(3)  .030(3)  -.009(2)  -.001(2)  .003(2)
  C3  .041(3)  .033(4)  .024(2)  -.009(3)  .0070(19)  .003(3)
  C4  .037(3)  .029(3)  .029(3)  -.010(2)  .009(2)  -.006(2)
  C5  .020(2)  .023(2)  .029(2)  .0004(18)  .0019(19)  -.001(2)
  C6  .019(2)  .020(2)  .023(2)  -.0048(17)  .0005(18)  -.002(2)
  C7  .017(2)  .022(2)  .024(2)  -.0012(18)  .0015(18)  -.001(2)
  C8  .021(2)  .022(2)  .022(2)  -.0016(17)  .0048(19)  -.0026(18)
  C9  .017(2)  .027(3)  .034(3)  .0025(17)  .004(2)  -.003(2)
  C10  .019(2)  .027(3)  .030(3)  .0007(19)  -.004(2)  .006(2)
  O1  .0238(18)  .034(2)  .0227(17)  .0080(15)  .0066(14)  .0031(16)
  C11  .023(2)  .028(4)  .025(2)  .0073(19)  .0073(16)  -.005(2)
  C12  .030(3)  .020(3)  .023(2)  .0027(19)  .007(2)  .000(2)
  O2  .0210(14)  .0277(18)  .0229(13)  .0001(19)  .0055(11)  -.005(2)
  O3  .032(2)  .031(2)  .043(2)  -.0020(17)  .0094(17)  -.0116(18)
  C13  .024(2)  .029(2)  .023(2)  -.0035(18)  .0049(19)  -.0020(19)
  C14  .024(2)  .051(3)  .029(2)  .002(4)  .0108(17)  -.011(4)
  C15  .026(2)  .036(3)  .029(2)  -.002(3)  .0050(17)  -.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
  Br1 C7 . 1.891(5) ?
  C1 C2 . 1.414(7) ?
  C1 C10 . 1.419(7) ?
  C1 C6 . 1.422(7) ?
  C2 C3 . 1.358(8) ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.404(9) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.376(7) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.430(7) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.422(6) ?
  C7 C8 . 1.374(6) ?
  C8 O1 . 1.371(6) ?
  C8 C9 . 1.420(7) ?
  C9 C10 . 1.367(7) ?
  C9 H9 .  .9500 ?
  C10 H10 .  .9500 ?
  O1 C11 . 1.426(5) ?
  C11 C12 . 1.521(7) ?
  C11 H11A .  .9900 ?
  C11 H11B .  .9900 ?
  C12 O3 . 1.201(6) ?
  C12 O2 . 1.337(6) ?
  O2 C13 . 1.474(6) ?
  C13 C14 . 1.510(7) ?
  C13 C15 . 1.524(7) ?
  C13 H13 . 1.0000 ?
  C14 H14A .  .9800 ?
  C14 H14B .  .9800 ?
  C14 H14C .  .9800 ?
  C15 H15A .  .9800 ?
  C15 H15B .  .9800 ?
  C15 H15C .  .9800 ?