#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100128
loop_
_publ_author_name
'Flock, Susanne'
'Sippel, Heike'
'Frauenrath, Herbert'
'Müller, Ulrich'
_publ_section_title
;
Crystal structure of 4-acetoxy-5-(amino-N-phthalimido)-2-tert-butyl-
5-methyl-1,3-dioxane, C₁₉H₂₄N₂O₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              283
_journal_page_last               284
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C19 H24 N2 O6'
_chemical_formula_weight         376.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.81(1)
_cell_angle_beta                 96.60(2)
_cell_angle_gamma                100.10(1)
_cell_formula_units_Z            2
_cell_length_a                   5.922(1)
_cell_length_b                   8.336(1)
_cell_length_c                   19.864(2)
_cell_measurement_temperature    193(2)
_cell_volume                     951.6(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.314
_cod_database_code               8100128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4522(4) 0.0661(3) 0.26577(13) 0.0292(6) Uani 1 2 i d . . .
O2 O 0.1470(4) 0.1197(3) 0.32372(12) 0.0260(6) Uani 1 2 i d . . .
O3 O 0.0922(4) -0.1315(3) 0.36679(13) 0.0334(7) Uani 1 2 i d . . .
O4 O -0.2379(6) -0.1165(5) 0.40881(18) 0.0790(12) Uani 1 2 i d . . .
O5 O 0.3386(4) 0.0248(3) 0.10399(13) 0.0386(7) Uani 1 2 i d . . .
O6 O -0.3757(4) -0.2857(3) 0.10704(13) 0.0391(7) Uani 1 2 i d . . .
N1 N -0.0124(5) -0.0521(4) 0.19062(15) 0.0280(7) Uani 1 2 i d . . .
H11 H 0.083(7) 0.054(5) 0.194(2) 0.054(13) Uiso 1 2 i d . . .
N2 N -0.0032(5) -0.1292(3) 0.12457(15) 0.0282(7) Uani 1 2 i d . . .
C1 C 0.3946(6) 0.1363(4) 0.32717(19) 0.0250(8) Uani 1 2 i d . . .
H1 H 0.455(5) 0.083(4) 0.3663(16) 0.011(8) Uiso 1 2 i d . . .
C2 C 0.0288(6) -0.0455(4) 0.31005(19) 0.0266(8) Uani 1 2 i d . . .
H2 H -0.139(6) -0.040(4) 0.3056(16) 0.021(9) Uiso 1 2 i d . . .
C3 C 0.0935(6) -0.1332(4) 0.24617(18) 0.0259(8) Uani 1 2 i d . . .
C4 C 0.3570(6) -0.1071(4) 0.2525(2) 0.0275(9) Uani 1 2 i d . . .
H4B H 0.418(6) -0.156(4) 0.2951(19) 0.034(10) Uiso 1 2 i d . . .
H4A H 0.402(6) -0.143(4) 0.2076(19) 0.031(10) Uiso 1 2 i d . . .
C5 C 0.4948(6) 0.3203(4) 0.33780(19) 0.0282(9) Uani 1 2 i d . . .
C61 C 0.4294(9) 0.3960(6) 0.4038(3) 0.0464(12) Uani 1 2 i d . . .
H61A H 0.258(8) 0.389(5) 0.399(2) 0.061(13) Uiso 1 2 i d . . .
H61B H 0.472(7) 0.346(5) 0.440(2) 0.036(13) Uiso 1 2 i d . . .
H61C H 0.512(7) 0.508(5) 0.414(2) 0.049(12) Uiso 1 2 i d . . .
C62 C 0.7591(7) 0.3393(5) 0.3429(2) 0.0349(10) Uani 1 2 i d . . .
H62A H 0.787(6) 0.299(4) 0.294(2) 0.035(10) Uiso 1 2 i d . . .
H62B H 0.839(7) 0.461(5) 0.355(2) 0.046(11) Uiso 1 2 i d . . .
H62C H 0.812(6) 0.293(5) 0.379(2) 0.031(11) Uiso 1 2 i d . . .
C63 C 0.4055(8) 0.4004(5) 0.2777(2) 0.0415(11) Uani 1 2 i d . . .
H63A H 0.215(8) 0.378(5) 0.268(2) 0.060(13) Uiso 1 2 i d . . .
H63B H 0.441(6) 0.362(4) 0.231(2) 0.038(11) Uiso 1 2 i d . . .
H63C H 0.480(8) 0.521(6) 0.282(2) 0.074(15) Uiso 1 2 i d . . .
C7 C -0.0151(8) -0.3133(5) 0.2377(3) 0.0346(10) Uani 1 2 i d . . .
H7A H 0.006(6) -0.360(4) 0.1946(19) 0.028(10) Uiso 1 2 i d . . .
H7B H -0.186(7) -0.326(4) 0.2343(19) 0.039(11) Uiso 1 2 i d . . .
H7C H 0.042(6) -0.363(5) 0.277(2) 0.034(11) Uiso 1 2 i d . . .
C8 C -0.0515(8) -0.1545(5) 0.4136(2) 0.0402(10) Uani 1 2 i d . . .
C9 C 0.0525(11) -0.2344(8) 0.4695(3) 0.0578(14) Uani 1 2 i d . . .
H9A H -0.041(11) -0.255(7) 0.502(3) 0.11(2) Uiso 1 2 i d . . .
H9B H 0.171(12) -0.156(9) 0.499(3) 0.12(2) Uiso 1 2 i d . . .
H9C H 0.132(13) -0.325(9) 0.456(4) 0.14(3) Uiso 1 2 i d . . .
C10 C 0.1702(6) -0.0804(4) 0.08436(19) 0.0292(9) Uani 1 2 i d . . .
C11 C 0.0938(6) -0.1793(4) 0.01743(19) 0.0301(9) Uani 1 2 i d . . .
C12 C 0.2035(8) -0.1891(5) -0.0405(2) 0.0380(10) Uani 1 2 i d . . .
H12 H 0.359(7) -0.135(5) -0.041(2) 0.046(12) Uiso 1 2 i d . . .
C13 C 0.0868(8) -0.2943(5) -0.0978(2) 0.0434(11) Uani 1 2 i d . . .
H13 H 0.159(7) -0.304(5) -0.139(2) 0.050(12) Uiso 1 2 i d . . .
C14 C -0.1322(8) -0.3846(5) -0.0963(2) 0.0385(10) Uani 1 2 i d . . .
H14 H -0.187(6) -0.449(4) -0.136(2) 0.033(10) Uiso 1 2 i d . . .
C15 C -0.2415(7) -0.3747(5) -0.0386(2) 0.0363(10) Uani 1 2 i d . . .
H15 H -0.399(7) -0.436(5) -0.042(2) 0.043(11) Uiso 1 2 i d . . .
C16 C -0.1252(6) -0.2722(4) 0.01815(19) 0.0290(9) Uani 1 2 i d . . .
C17 C -0.1948(6) -0.2345(4) 0.08667(19) 0.0286(9) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.403(4) . ?
O1 C4 1.441(4) . ?
O2 C2 1.415(4) . ?
O2 C1 1.441(4) . ?
O3 C8 1.337(4) . ?
O3 C2 1.444(4) . ?
O4 C8 1.197(5) . ?
O5 C10 1.204(4) . ?
O6 C17 1.212(4) . ?
N1 N2 1.413(4) . ?
N1 C3 1.486(5) . ?
N2 C17 1.395(4) . ?
N2 C10 1.402(4) . ?
C1 C5 1.528(5) . ?
C2 C3 1.521(5) . ?
C3 C7 1.510(5) . ?
C3 C4 1.526(5) . ?
C5 C63 1.513(6) . ?
C5 C61 1.517(6) . ?
C5 C62 1.536(5) . ?
C8 C9 1.480(7) . ?
C10 C11 1.470(5) . ?
C11 C12 1.387(5) . ?
C11 C16 1.392(5) . ?
C12 C13 1.395(6) . ?
C13 C14 1.385(6) . ?
C14 C15 1.382(5) . ?
C15 C16 1.376(5) . ?
C16 C17 1.487(5) . ?
