data_2012799
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o394
_journal_page_last  o396
_publ_section_title
;
A pipecolic acid (Pip) containing dipeptide, Boc-D-Ala-L-Pip-NH^i^Pr
;
loop_
_publ_author_name
  'Didierjean, Claude'
  'Boussard, Guy'
  "Aubry, Andr\'e"
_chemical_name_common  'Boc-D-ALA-L-PIP-NH^i^Pr'
_chemical_formula_moiety  'C17 H31 N3 O4'
_chemical_formula_sum  'C17 H31 N3 O4'
_chemical_formula_structural  'C17 H31 N3 O4'
_chemical_formula_weight  341.45
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  9.3630(2)
_cell_length_b  9.9720(5)
_cell_length_c  11.1270(5)
_cell_angle_alpha  90
_cell_angle_beta  105.330(3)
_cell_angle_gamma  90
_cell_volume  1001.94(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.132
_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 1.0553(4) -0.0759(5) 0.6436(4) 0.0691(11) Uani d . 1 . . C
  C2 0.9631(5) -0.1461(6) 0.7142(5) 0.0879(14) Uani d . 1 . . C
  H2A 0.8775 -0.0927 0.7134 0.114 Uiso calc R 1 . . H
  H2B 1.0201 -0.1596 0.7987 0.114 Uiso calc R 1 . . H
  H2C 0.9321 -0.2314 0.6761 0.114 Uiso calc R 1 . . H
  C3 0.9625(8) -0.0412(7) 0.5114(5) 0.111(2) Uani d . 1 . . C
  H3A 0.8765 0.0087 0.5163 0.145 Uiso calc R 1 . . H
  H3B 0.9323 -0.1224 0.4654 0.145 Uiso calc R 1 . . H
  H3C 1.0208 0.0118 0.4701 0.145 Uiso calc R 1 . . H
  C4 1.1887(6) -0.1566(7) 0.6423(8) 0.128(3) Uani d . 1 . . C
  H4A 1.2401 -0.1808 0.7261 0.166 Uiso calc R 1 . . H
  H4B 1.2531 -0.1047 0.6062 0.166 Uiso calc R 1 . . H
  H4C 1.1589 -0.2364 0.5939 0.166 Uiso calc R 1 . . H
  O1 1.1195(3) 0.0476(3) 0.7071(3) 0.0714(8) Uani d . 1 . . O
  C5 1.0326(4) 0.1490(4) 0.7269(3) 0.0544(8) Uani d . 1 . . C
  O2 0.8992(2) 0.1546(3) 0.6887(2) 0.0668(7) Uani d . 1 . . O
  N1 1.1166(3) 0.2456(3) 0.7958(3) 0.0564(8) Uani d D 1 . . N
  H1 1.2291(13) 0.236(5) 0.821(4) 0.073 Uiso d D 1 . . H
  C6 1.0471(3) 0.3662(4) 0.8254(3) 0.0533(8) Uani d . 1 . . C
  H6 0.9983 0.4130 0.7479 0.069 Uiso calc R 1 . . H
  C7 1.1613(4) 0.4584(5) 0.9072(5) 0.0851(15) Uani d . 1 . . C
  H7A 1.1134 0.5381 0.9253 0.111 Uiso calc R 1 . . H
  H7B 1.2344 0.4821 0.8645 0.111 Uiso calc R 1 . . H
  H7C 1.2085 0.4133 0.9836 0.111 Uiso calc R 1 . . H
  C8 0.9307(3) 0.3290(3) 0.8948(3) 0.0456(7) Uani d . 1 . . C
  O3 0.9578(2) 0.2407(3) 0.9737(2) 0.0637(7) Uani d . 1 . . O
  N2 0.8009(3) 0.3980(3) 0.8678(2) 0.0462(7) Uani d . 1 . . N
  C9 0.6863(3) 0.3581(4) 0.9290(3) 0.0515(8) Uani d . 1 . . C
  H9 0.7338 0.3013 1.0002 0.067 Uiso calc R 1 . . H
  C10 0.6225(4) 0.4811(5) 0.9800(4) 0.0679(11) Uani d . 1 . . C
  H10A 0.5397 0.4532 1.0112 0.088 Uiso calc R 1 . . H
  H10B 0.6976 0.5186 1.0492 0.088 Uiso calc R 1 . . H
  C11 0.5713(4) 0.5871(5) 0.8824(4) 0.0742(12) Uani d . 1 . . C
  H11A 0.5371 0.6649 0.9192 0.096 Uiso calc R 1 . . H
  H11B 0.4891 0.5531 0.8170 0.096 Uiso calc R 1 . . H
  C12 0.6972(4) 0.6276(4) 0.8271(5) 0.0731(11) Uani d . 1 . . C
  H12A 0.7758 0.6690 0.8910 0.095 Uiso calc R 1 . . H
  H12B 0.6616 0.6928 0.7612 0.095 Uiso calc R 1 . . H
  C13 0.7573(4) 0.5049(4) 0.7747(4) 0.0595(9) Uani d . 1 . . C
  H13A 0.6821 0.4710 0.7036 0.077 Uiso calc R 1 . . H
  H13B 0.8424 0.5311 0.7459 0.077 Uiso calc R 1 . . H
  C14 0.5632(3) 0.2752(4) 0.8427(3) 0.0529(8) Uani d . 1 A . C
  O4 0.4396(3) 0.2722(3) 0.8605(3) 0.0752(9) Uani d . 1 . . O
  N3 0.5991(3) 0.2034(3) 0.7534(3) 0.0636(9) Uani d D 1 . . N
  H3 0.698(3) 0.209(5) 0.731(4) 0.083 Uiso d D 1 . . H
  C15A 0.4988(15) 0.1104(10) 0.6726(13) 0.089(8) Uani d PD 0.517(17) A 1 C
  H15A 0.4037 0.1102 0.6938 0.116 Uiso calc PR 0.517(17) A 1 H
  C16A 0.476(3) 0.160(3) 0.5407(17) 0.187(9) Uiso d PD 0.517(17) A 1 C
  C17A 0.5687(12) -0.0270(12) 0.6970(13) 0.094(4) Uiso d PD 0.517(17) A 1 C
  C15B 0.4891(12) 0.1228(8) 0.6671(11) 0.058(6) Uani d PD 0.483(17) A 2 C
  H15B 0.4247 0.0861 0.7156 0.075 Uiso calc PR 0.483(17) A 2 H
  C16B 0.3901(11) 0.2051(11) 0.5647(8) 0.084(4) Uiso d PD 0.483(17) A 2 C
  C17B 0.5570(12) 0.0034(11) 0.6199(12) 0.086(4) Uiso d PD 0.483(17) A 2 C
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 0.069(2) 0.064(3) 0.078(2) -0.0136(19) 0.0270(19) -0.022(2)
  C2 0.084(3) 0.082(3) 0.098(3) -0.007(3) 0.024(2) 0.013(3)
  C3 0.163(6) 0.102(5) 0.075(3) -0.033(4) 0.042(3) -0.033(3)
  C4 0.090(3) 0.086(4) 0.225(7) -0.017(3) 0.073(4) -0.079(5)
  O1 0.0528(13) 0.0653(18) 0.101(2) -0.0087(13) 0.0291(13) -0.0319(15)
  C5 0.0508(18) 0.058(2) 0.0583(18) -0.0051(17) 0.0220(14) -0.0075(16)
  O2 0.0449(12) 0.0794(18) 0.0719(15) -0.0037(13) 0.0083(10) -0.0130(14)
  N1 0.0404(13) 0.0544(17) 0.0761(18) -0.0035(13) 0.0186(12) -0.0140(15)
  C6 0.0468(16) 0.0446(18) 0.074(2) 0.0013(14) 0.0260(15) 0.0020(16)
  C7 0.055(2) 0.061(3) 0.147(4) -0.0160(19) 0.040(2) -0.040(3)
  C8 0.0427(16) 0.0429(18) 0.0506(17) -0.0022(13) 0.0111(12) -0.0007(15)
  O3 0.0561(14) 0.0656(17) 0.0701(15) 0.0096(12) 0.0178(11) 0.0187(14)
  N2 0.0368(12) 0.0474(16) 0.0559(14) -0.0008(11) 0.0149(10) 0.0027(12)
  C9 0.0405(15) 0.064(2) 0.0525(17) -0.0038(15) 0.0161(13) 0.0012(16)
  C10 0.058(2) 0.081(3) 0.070(2) -0.005(2) 0.0263(18) -0.021(2)
  C11 0.059(2) 0.066(3) 0.098(3) 0.0130(19) 0.022(2) -0.017(2)
  C12 0.058(2) 0.057(2) 0.101(3) 0.0049(19) 0.0128(19) 0.000(2)
  C13 0.0558(19) 0.055(2) 0.072(2) 0.0068(16) 0.0240(17) 0.0129(18)
  C14 0.0443(16) 0.049(2) 0.068(2) -0.0023(14) 0.0182(15) 0.0031(16)
  O4 0.0446(12) 0.084(2) 0.104(2) -0.0117(13) 0.0313(13) -0.0115(17)
  N3 0.0434(15) 0.065(2) 0.082(2) -0.0060(14) 0.0159(14) -0.0205(18)
  C15A 0.085(13) 0.076(12) 0.114(16) -0.010(11) 0.042(11) -0.017(12)
  C15B 0.040(7) 0.055(9) 0.067(10) -0.008(7) -0.006(7) -0.019(7)
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 O1 . 1.468(5) ?
  C1 C2 . 1.488(6) ?
  C1 C4 . 1.489(7) ?
  C1 C3 . 1.536(8) ?
  C2 H2A . 0.9600 ?
  C2 H2B . 0.9600 ?
  C2 H2C . 0.9600 ?
  C3 H3A . 0.9600 ?
  C3 H3B . 0.9600 ?
  C3 H3C . 0.9600 ?
  C4 H4A . 0.9600 ?
  C4 H4B . 0.9600 ?
  C4 H4C . 0.9600 ?
  O1 C5 . 1.351(5) ?
  C5 O2 . 1.210(4) ?
  C5 N1 . 1.348(5) ?
  N1 C6 . 1.446(4) ?
  N1 H1 . 1.020(10) ?
  C6 C7 . 1.518(5) ?
  C6 C8 . 1.538(4) ?
  C6 H6 . 0.9800 ?
  C7 H7A . 0.9600 ?
  C7 H7B . 0.9600 ?
  C7 H7C . 0.9600 ?
  C8 O3 . 1.221(4) ?
  C8 N2 . 1.360(4) ?
  N2 C13 . 1.468(5) ?
  N2 C9 . 1.469(4) ?
  C9 C14 . 1.533(5) ?
  C9 C10 . 1.537(5) ?
  C9 H9 . 0.9800 ?
  C10 C11 . 1.501(7) ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 C12 . 1.521(6) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.526(6) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 O4 . 1.225(4) ?
  C14 N3 . 1.338(5) ?
  N3 C15A . 1.450(5) ?
  N3 C15B . 1.451(5) ?
  N3 H3 . 1.023(10) ?
  C15A C16A . 1.510(5) ?
  C15A C17A . 1.512(5) ?
  C15A H15A . 0.9800 ?
  C15B C16B . 1.508(5) ?
  C15B C17B . 1.509(5) ?
  C15B H15B . 0.9800 ?