data_2008162
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  241
_journal_page_last  243
_publ_section_title
;
2-tert-Butoxycarbonylamino-2-isopropyl-4-pentenamide, a new conformationally
restricted \a,\a-dialkylglycine derivative
;
loop_
_publ_author_name
  "Badorrey, Ram\'on"
  'Cativiela*, Carlos'
  "D\'iaz-de-Villegas, Mar\'ia D."
  "G\'alvez*, Jos\'e A."
  "Lape\~na, Yolanda"
_chemical_formula_sum  'C13 H24 N2 O3'
_chemical_formula_weight  256.34
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.696(5)
_cell_length_b  11.305(5)
_cell_length_c  13.301(5)
_cell_angle_alpha  90.000(5)
_cell_angle_beta  110.060(5)
_cell_angle_gamma  90.000(5)
_cell_volume  1510.8(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.127
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 0.95051(18) 0.12909(16) 0.05082(16) 0.0563(6) Uani d . 1 . . O
  O2 1.07539(18) 0.46121(18) 0.29116(16) 0.0597(6) Uani d . 1 . . O
  O3 0.85454(17) 0.42291(17) 0.21227(15) 0.0543(6) Uani d . 1 . . O
  N1 1.1587(2) 0.05997(19) 0.10204(19) 0.0526(6) Uani d . 1 . . N
  H1A 1.1286 -0.0048 0.0555 0.078(3) Uiso d R 1 . . H
  H1B 1.2401 0.0659 0.1416 0.078(3) Uiso d R 1 . . H
  N2 0.9962(2) 0.30736(18) 0.17582(16) 0.0405(5) Uani d . 1 . . N
  H2 0.9297 0.2663 0.1365 0.078(3) Uiso d R 1 . . H
  C1 1.0695(3) 0.1418(2) 0.1033(2) 0.0409(6) Uani d . 1 . . C
  C2 1.1189(2) 0.2556(2) 0.1691(2) 0.0388(6) Uani d . 1 . . C
  C3 0.9856(3) 0.4026(2) 0.2327(2) 0.0421(6) Uani d . 1 . . C
  C4 0.8074(3) 0.4926(3) 0.2849(3) 0.0574(8) Uani d . 1 . . C
  C5 0.6589(4) 0.4834(5) 0.2338(4) 0.144(2) Uani d . 1 . . C
  H5A 0.6311 0.5220 0.1654 0.151(5) Uiso calc R 1 . . H
  H5B 0.6172 0.5208 0.2789 0.151(5) Uiso calc R 1 . . H
  H5C 0.6336 0.4016 0.2245 0.151(5) Uiso calc R 1 . . H
  C6 0.8536(4) 0.6178(3) 0.2928(4) 0.1043(15) Uani d . 1 . . C
  H6A 0.8234 0.6532 0.2230 0.151(5) Uiso calc R 1 . . H
  H6B 0.9491 0.6199 0.3215 0.151(5) Uiso calc R 1 . . H
  H6C 0.8181 0.6610 0.3391 0.151(5) Uiso calc R 1 . . H
  C7 0.8516(5) 0.4329(4) 0.3911(3) 0.1145(16) Uani d . 1 . . C
  H7A 0.8202 0.3527 0.3827 0.151(5) Uiso calc R 1 . . H
  H7B 0.8160 0.4741 0.4384 0.151(5) Uiso calc R 1 . . H
  H7C 0.9470 0.4334 0.4207 0.151(5) Uiso calc R 1 . . H
  C8 1.2175(3) 0.2277(2) 0.2820(2) 0.0488(7) Uani d . 1 . . C
  H8A 1.3015 0.1964 0.2794 0.078(3) Uiso d R 1 . . H
  H8B 1.2539 0.3054 0.3133 0.078(3) Uiso d R 1 . . H
  C9 1.1599(3) 0.1567(3) 0.3491(2) 0.0641(9) Uani d . 1 . . C
  H9 1.1346 0.1014 0.3250 0.078(3) Uiso d R 1 . . H
  C10 1.1569(4) 0.1876(4) 0.4410(3) 0.0917(13) Uani d . 1 . . C
  H10A 1.1959 0.2676 0.4820 0.078(3) Uiso d R 1 . . H
  H10B 1.1058 0.1484 0.4795 0.078(3) Uiso d R 1 . . H
  C11 1.1788(3) 0.3423(2) 0.1056(3) 0.0541(8) Uani d . 1 . . C
  H11 1.1871 0.4143 0.1539 0.078(3) Uiso d R 1 . . H
  C12 1.3201(3) 0.3106(3) 0.1101(3) 0.0837(12) Uani d . 1 . . C
  H12A 1.3391 0.3811 0.0676 0.151(5) Uiso d R 1 . . H
  H12B 1.3208 0.2242 0.0783 0.151(5) Uiso d R 1 . . H
  H12C 1.3798 0.3193 0.1904 0.151(5) Uiso d R 1 . . H
  C13 1.0864(4) 0.3579(3) -0.0106(3) 0.0840(11) Uani d . 1 . . C
  H13A 1.1145 0.4217 -0.0439 0.151(5) Uiso d R 1 . . H
  H13B 1.0973 0.2771 -0.0488 0.151(5) Uiso d R 1 . . H
  H13C 0.9876 0.3733 -0.0116 0.151(5) Uiso d 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 0.0337(11) 0.0491(12) 0.0739(13) 0.0021(9) 0.0030(10) -0.0220(10)
  O2 0.0404(11) 0.0587(13) 0.0771(14) -0.0129(10) 0.0166(10) -0.0312(11)
  O3 0.0344(10) 0.0631(13) 0.0636(12) 0.0057(9) 0.0143(9) -0.0254(10)
  N1 0.0379(13) 0.0433(13) 0.0678(15) 0.0072(11) 0.0069(11) -0.0175(11)
  N2 0.0309(12) 0.0387(12) 0.0512(13) -0.0007(9) 0.0130(10) -0.0125(10)
  C1 0.0364(15) 0.0373(14) 0.0473(15) 0.0031(13) 0.0122(13) -0.0040(12)
  C2 0.0302(13) 0.0342(14) 0.0502(15) 0.0015(11) 0.0113(12) -0.0078(12)
  C3 0.0386(15) 0.0423(15) 0.0463(15) 0.0015(13) 0.0160(13) -0.0034(13)
  C4 0.0495(17) 0.062(2) 0.068(2) 0.0029(15) 0.0294(16) -0.0197(16)
  C5 0.055(3) 0.186(5) 0.189(5) 0.018(3) 0.041(3) -0.100(4)
  C6 0.136(4) 0.061(2) 0.147(4) 0.011(2) 0.088(3) -0.016(2)
  C7 0.142(4) 0.132(4) 0.099(3) 0.004(3) 0.081(3) 0.001(3)
  C8 0.0331(15) 0.0490(17) 0.0569(17) -0.0013(12) 0.0057(13) -0.0071(14)
  C9 0.064(2) 0.062(2) 0.0540(19) 0.0001(17) 0.0042(17) 0.0017(16)
  C10 0.096(3) 0.115(3) 0.061(2) -0.008(3) 0.023(2) 0.003(2)
  C11 0.0550(18) 0.0438(16) 0.076(2) -0.0029(14) 0.0379(17) -0.0070(15)
  C12 0.071(2) 0.073(2) 0.130(3) -0.0071(19) 0.063(2) -0.007(2)
  C13 0.101(3) 0.080(2) 0.075(2) 0.007(2) 0.037(2) 0.023(2)
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 . 1.232(3) yes
  O2 C3 . 1.206(3) yes
  O3 C3 . 1.353(3) yes
  O3 C4 . 1.464(3) yes
  N1 C1 . 1.333(3) yes
  N1 H1A . 0.9409 ?
  N1 H1B . 0.8521 ?
  N2 C3 . 1.343(3) yes
  N2 C2 . 1.468(3) yes
  N2 H2 . 0.8598 ?
  C1 C2 . 1.544(3) yes
  C2 C8 . 1.543(4) yes
  C2 C11 . 1.567(4) yes
  C4 C7 . 1.488(5) ?
  C4 C6 . 1.491(5) ?
  C4 C5 . 1.501(5) ?
  C5 H5A . 0.9600 ?
  C5 H5B . 0.9600 ?
  C5 H5C . 0.9600 ?
  C6 H6A . 0.9600 ?
  C6 H6B . 0.9600 ?
  C6 H6C . 0.9600 ?
  C7 H7A . 0.9600 ?
  C7 H7B . 0.9600 ?
  C7 H7C . 0.9600 ?
  C8 C9 . 1.483(4) ?
  C8 H8A . 0.9770 ?
  C8 H8B . 0.9935 ?
  C9 C10 . 1.282(4) ?
  C9 H9 . 0.7122 ?
  C10 H10A . 1.0641 ?
  C10 H10B . 0.9733 ?
  C11 C13 . 1.532(4) ?
  C11 C12 . 1.534(4) ?
  C11 H11 . 1.0215 ?
  C12 H12A . 1.0365 ?
  C12 H12B . 1.0654 ?
  C12 H12C . 1.0447 ?
  C13 H13A . 0.9475 ?
  C13 H13B . 1.0704 ?
  C13 H13C . 1.0670 ?