data_2011384
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1170
_journal_page_last  1172
_publ_section_title
;
3-t-Butyloxycarbonylamino[1.1.1]bicyclopentanecarboxylic acid at 293 K
;
loop_
_publ_author_name
  'Luger, Peter'
  'Weber, Manuela'
  'Szeimies, G\"unter'
  'P\"atzel, Michael'
_chemical_formula_moiety  'C11 H17 N O4'
_chemical_formula_sum  'C11 H17 N O4'
_chemical_formula_weight  227.26
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C c'
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  6.0851(2)
_cell_length_b  18.3460(4)
_cell_length_c  11.3499(6)
_cell_angle_alpha  90.00
_cell_angle_beta  94.020(3)
_cell_angle_gamma  90.00
_cell_volume  1263.95(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.194
_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
  C1  .6724(3)  .48856(9) 1.09350(15)  .0433(4) Uani d . 1 . . C
  C2  .5132(4)  .42525(16) 1.1156(2)  .0776(7) Uani d . 1 . . C
  H21  .5803  .3778 1.1294  .093 Uiso calc R 1 . . H
  H22  .3978  .4357 1.1678  .093 Uiso calc R 1 . . H
  C3  .4660(3)  .44724(9)  .98581(16)  .0446(4) Uani d . 1 . . C
  N1  .3009(2)  .41966(8)  .90099(15)  .0564(4) Uani d . 1 . . N
  H1  .1942  .4484  .8791  .068 Uiso calc R 1 . . H
  C4  .4734(4)  .52659(13) 1.0284(3)  .0810(8) Uani d . 1 . . C
  H41  .3562  .5415 1.0768  .097 Uiso calc R 1 . . H
  H42  .5073  .5629  .9702  .097 Uiso calc R 1 . . H
  C5  .7133(4)  .45168(18)  .9768(2)  .0800(8) Uani d . 1 . . C
  H51  .7624  .4832  .9153  .096 Uiso calc R 1 . . H
  H52  .7923  .4057  .9825  .096 Uiso calc R 1 . . H
  C6  .2986(3)  .35315(11)  .85311(17)  .0525(5) Uani d . 1 . . C
  O3  .4566(2)  .31055(7)  .90169(12)  .0598(4) Uani d . 1 . . O
  O4  .1630(2)  .33386(8)  .77416(14)  .0750(5) Uani d . 1 . . O
  C7  .4902(3)  .23573(10)  .85875(19)  .0582(5) Uani d . 1 . . C
  C8  .6815(5)  .21041(16)  .9430(3)  .0943(9) Uani d . 1 . . C
  H81  .8092  .2395  .9313  .141 Uiso calc R 1 . . H
  H82  .7134  .1602  .9276  .141 Uiso calc R 1 . . H
  H83  .6423  .2156 1.0230  .141 Uiso calc R 1 . . H
  C9  .2922(5)  .18900(14)  .8743(3)  .0800(7) Uani d . 1 . . C
  H91  .2435  .1961  .9521  .120 Uiso calc R 1 . . H
  H92  .3301  .1387  .8641  .120 Uiso calc R 1 . . H
  H93  .1761  .2023  .8166  .120 Uiso calc R 1 . . H
  C10  .5564(6)  .23737(19)  .7332(3)  .0952(9) Uani d . 1 . . C
  H101  .4338  .2532  .6818  .143 Uiso calc R 1 . . H
  H102  .6004  .1894  .7106  .143 Uiso calc R 1 . . H
  H103  .6772  .2705  .7275  .143 Uiso calc R 1 . . H
  C11  .8454(3)  .52273(9) 1.17379(16)  .0459(4) Uani d . 1 . . C
  O1  .8462(3)  .59364(8) 1.16450(18)  .0856(6) Uani d . 1 . . O
  H10  .9558  .6101 1.2014  .103 Uiso calc R 1 . . H
  O2  .9762(2)  .48964(7) 1.23867(13)  .0609(4) Uani d . 1 . . O
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
  C1  .0427(8)  .0423(8)  .0437(8)  -.0002(7)  -.0055(7)  -.0038(7)
  C2  .0786(15)  .0930(17)  .0588(12)  -.0345(13)  -.0115(11)  .0065(12)
  C3  .0412(8)  .0408(9)  .0498(9)  -.0009(7)  -.0104(7)  -.0018(7)
  N1  .0503(9)  .0446(9)  .0698(11)  .0076(7)  -.0272(7)  -.0060(7)
  C4  .0790(15)  .0501(12)  .1067(19)  .0059(11)  -.0446(14)  -.0119(12)
  C5  .0520(12)  .124(2)  .0628(12)  -.0101(13)  -.0018(10)  -.0369(15)
  C6  .0478(9)  .0427(10)  .0637(11)  .0033(7)  -.0199(8)  .0001(8)
  O3  .0623(8)  .0447(7)  .0673(8)  .0099(6)  -.0312(6)  -.0062(6)
  O4  .0799(10)  .0468(7)  .0902(10)  .0102(7)  -.0504(8)  -.0088(7)
  C7  .0596(11)  .0415(10)  .0705(13)  .0111(8)  -.0154(9)  .0002(9)
  C8  .0858(18)  .0702(16)  .120(2)  .0314(14)  -.0394(15)  .0023(15)
  C9  .0849(17)  .0511(13)  .1024(18)  -.0024(11)  -.0062(14)  .0009(12)
  C10  .110(2)  .086(2)  .0890(19)  .0174(16)  .0058(17)  -.0034(15)
  C11  .0486(9)  .0475(9)  .0405(8)  -.0042(8)  -.0037(7)  -.0032(7)
  O1  .0934(12)  .0505(8)  .1036(12)  -.0150(8)  -.0601(10)  .0064(8)
  O2  .0582(8)  .0555(8)  .0653(8)  .0007(6)  -.0218(6)  -.0005(6)
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
  C1 C11 . 1.482(2) yes
  C1 C5 . 1.524(3) yes
  C1 C4 . 1.541(3) yes
  C1 C2 . 1.544(3) yes
  C1 C3 . 1.852(2) yes
  C2 C3 . 1.535(3) yes
  C2 H21 .  .9700 ?
  C2 H22 .  .9700 ?
  C3 N1 . 1.434(2) yes
  C3 C5 . 1.517(3) yes
  C3 C4 . 1.533(3) yes
  N1 C6 . 1.335(2) yes
  N1 H1 .  .8600 ?
  C4 H41 .  .9700 ?
  C4 H42 .  .9700 ?
  C5 H51 .  .9700 ?
  C5 H52 .  .9700 ?
  C6 O4 . 1.227(2) yes
  C6 O3 . 1.329(2) yes
  O3 C7 . 1.476(2) yes
  C7 C9 . 1.499(4) yes
  C7 C10 . 1.508(4) yes
  C7 C8 . 1.526(3) yes
  C8 H81 .  .9600 ?
  C8 H82 .  .9600 ?
  C8 H83 .  .9600 ?
  C9 H91 .  .9600 ?
  C9 H92 .  .9600 ?
  C9 H93 .  .9600 ?
  C10 H101 .  .9600 ?
  C10 H102 .  .9600 ?
  C10 H103 .  .9600 ?
  C11 O2 . 1.209(2) yes
  C11 O1 . 1.305(2) yes
  O1 H10 .  .8200 ?