#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101090.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_8101090
loop_
_publ_author_name
'Cetina, Mario'
'Hergold-Brundić, A.'
'Mrvoš-Sermek, D.'
'Džolić, Z.'
'Mintas, M.'
_publ_section_title
;
Crystal structure of ethyl(1S,2R)-1-benzamido-2-[(S)-2,2-dimethyl-
1,3-dioxolan-4-yl]cyclopropanecarboxylate, C₁₈H₂₃NO₅
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              595
_journal_page_last               596
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C18 H23 N O5'
_chemical_formula_sum            'C18 H23 N O5'
_chemical_formula_weight         333.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.43(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.183(1)
_cell_length_b                   16.381(3)
_cell_length_c                   10.650(2)
_cell_measurement_temperature    293(2)
_cell_volume                     883.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.254
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5322(4) 0.57632(12) 0.7985(2) 0.0364(4) Uani 1 d . . .
C2 C 0.4794(4) 0.50599(14) 0.7016(2) 0.0386(4) Uani 1 d . . .
C3 C 0.7171(4) 0.55894(15) 0.7090(2) 0.0416(4) Uani 1 d . . .
C4 C 0.3601(5) 0.65001(14) 0.7624(3) 0.0477(5) Uani 1 d . . .
C5 C 0.4600(4) 0.54103(13) 1.0089(2) 0.0370(4) Uani 1 d . . .
C6 C 0.5799(4) 0.52563(14) 1.1470(2) 0.0390(4) Uani 1 d . . .
C7 C 0.4475(6) 0.47445(19) 1.2148(3) 0.0587(7) Uani 1 d . . .
H7 H 0.2867 0.4518 1.1741 0.070 Uiso 1 calc R . .
C8 C 0.5516(8) 0.4564(3) 1.3427(3) 0.0737(9) Uani 1 d . . .
H8 H 0.4626 0.4209 1.3867 0.088 Uiso 1 calc R . .
C9 C 0.7867(7) 0.4911(2) 1.4051(3) 0.0667(8) Uani 1 d . . .
H9 H 0.8593 0.4778 1.4903 0.080 Uiso 1 calc R . .
C10 C 0.9129(6) 0.5454(3) 1.3404(3) 0.0688(9) Uani 1 d . . .
H10 H 1.0665 0.5711 1.3835 0.083 Uiso 1 calc R . .
C11 C 0.8131(5) 0.5622(2) 1.2112(2) 0.0553(6) Uani 1 d . . .
H11 H 0.9024 0.5980 1.1676 0.066 Uiso 1 calc R . .
C12 C 0.5133(4) 0.41981(14) 0.7480(2) 0.0407(4) Uani 1 d . . .
C13 C 0.2683(5) 0.37831(16) 0.7762(3) 0.0521(6) Uani 1 d . . .
H13A H 0.2519 0.3884 0.8639 0.063 Uiso 1 calc R . .
H13B H 0.1092 0.3969 0.7175 0.063 Uiso 1 calc R . .
C14 C 0.4517(5) 0.29111(16) 0.6535(3) 0.0519(6) Uani 1 d . . .
C15 C 0.2568(10) 0.2763(3) 0.5274(4) 0.0884(12) Uani 1 d . . .
H15A H 0.3498 0.2741 0.4587 0.133 Uiso 1 calc R . .
H15B H 0.1304 0.3200 0.5119 0.133 Uiso 1 calc R . .
H15C H 0.1668 0.2255 0.5318 0.133 Uiso 1 calc R . .
C16 C 0.6581(8) 0.2264(2) 0.6802(6) 0.0892(13) Uani 1 d . . .
H16A H 0.7484 0.2238 0.6105 0.134 Uiso 1 calc R . .
H16B H 0.5765 0.1747 0.6889 0.134 Uiso 1 calc R . .
H16C H 0.7825 0.2390 0.7585 0.134 Uiso 1 calc R . .
C17 C 0.1899(17) 0.7700(3) 0.8373(7) 0.136(3) Uani 1 d . . .
H17A H 0.2803 0.8128 0.8008 0.163 Uiso 1 calc R A 1
H17B H 0.0292 0.7564 0.7754 0.163 Uiso 1 calc R A 1
O1 O 0.2432(5) 0.66432(15) 0.6549(2) 0.0699(6) Uani 1 d . . .
O2 O 0.3598(7) 0.69772(15) 0.8630(2) 0.0844(8) Uani 1 d . . .
O3 O 0.2204(3) 0.53522(13) 0.96586(17) 0.0531(5) Uani 1 d . . .
O4 O 0.3165(4) 0.29484(12) 0.7567(2) 0.0566(5) Uani 1 d . . .
O5 O 0.5692(4) 0.36986(11) 0.64769(19) 0.0528(4) Uani 1 d . . .
N1 N 0.6275(3) 0.55941(12) 0.93177(16) 0.0370(4) Uani 1 d . . .
H2 H 0.342(6) 0.512(2) 0.626(3) 0.049(7) Uiso 1 d . . .
H4 H 0.795(7) 0.560(2) 0.960(3) 0.060(9) Uiso 1 d . . .
H12 H 0.684(6) 0.420(2) 0.835(3) 0.050(7) Uiso 1 d . . .
H31 H 0.728(6) 0.598(2) 0.641(3) 0.047(7) Uiso 1 d . . .
H32 H 0.876(5) 0.5392(16) 0.750(3) 0.036(6) Uiso 1 d . . .
C18A C 0.126(4) 0.7978(12) 0.9517(10) 0.152(7) Uani 0.63(3) d P B 1
H181 H 0.0170 0.8456 0.9341 0.228 Uiso 0.63(3) calc PR B 1
H182 H 0.2856 0.8111 1.0128 0.228 Uiso 0.63(3) calc PR B 1
H183 H 0.0328 0.7559 0.9864 0.228 Uiso 0.63(3) calc PR B 1
C18B C -0.006(5) 0.7670(11) 0.885(4) 0.129(13) Uani 0.37(3) d P B 2
H191 H -0.1041 0.8168 0.8672 0.194 Uiso 0.37(3) calc PR B 2
H192 H 0.0492 0.7599 0.9764 0.194 Uiso 0.37(3) calc PR B 2
H193 H -0.1151 0.7218 0.8490 0.194 Uiso 0.37(3) calc PR B 2
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
C1 N1 1.426(3) . ?
C1 C4 1.501(3) . ?
C1 C3 1.516(3) . ?
C1 C2 1.531(3) . ?
C2 C12 1.493(3) . ?
C2 C3 1.494(3) . ?
C4 O1 1.198(3) . ?
C4 O2 1.326(4) . ?
C5 O3 1.231(2) . ?
C5 N1 1.351(3) . ?
C5 C6 1.489(3) . ?
C6 C7 1.382(4) . ?
C6 C11 1.390(3) . ?
C7 C8 1.385(5) . ?
C8 C9 1.378(6) . ?
C9 C10 1.374(5) . ?
C10 C11 1.390(4) . ?
C12 O5 1.424(3) . ?
C12 C13 1.526(3) . ?
C13 O4 1.413(3) . ?
C14 O4 1.426(3) . ?
C14 O5 1.434(3) . ?
C14 C16 1.490(5) . ?
C14 C15 1.516(5) . ?
C17 C18B 1.230(15) . ?
C17 C18A 1.406(12) . ?
C17 O2 1.465(5) . ?
