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#$Date: 2018-06-14 06:45:12 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101257
loop_
_publ_author_name
'Aigouy, T.'
'Costeseque, P.'
'Sempere, R.'
'Senac, T.'
'Jaud, J.'
'Anglerot, D.'
_publ_section_title
;
 Caractérisation structurale et évolution thermique de l'acide
 amino-11-undécanoïque (C₁₁H₂₃NO₂.1,5H₂O)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              55
_journal_page_last               61
_journal_paper_doi               10.1107/S010876819400159X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H23 N1 O2,1.5(H2 O1)'
_chemical_formula_sum            'C11 H26 N O3.5'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.20(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.940(4)
_cell_length_b                   4.714(2)
_cell_length_c                   35.436(5)
_cell_volume                     2635.5(15)
_diffrn_radiation_type           powder
_diffrn_radiation_wavelength     1.9373
_cod_data_source_file            pa0295.cif
_cod_data_source_block           pa0295a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        2635.5
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C11 H26 N1 O3.5'
_cod_database_code               2101257
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .4662(3) .8450(10) .6854(2) .0411
O(2) .3453(4) .6970(10) .7007(2) .0450
O(3) .5000 .826(2) .2500 .0335
O(4) .2792(3) .7990(10) .2251(2) .0449
N(1) .3877(4) .482(2) .2879(2) .0335
C(1) .3778(5) .672(2) .3203(2) .0312
C(2) .3646(5) .511(2) .3554(2) .0361
C(3) .3697(6) .692(2) .3910(2) .0406
C(4) .3633(6) .524(2) .4270(2) .0452
C(5) .3734(5) .702(2) .4628(2) .0422
C(6) .3690(6) .527(2) .4988(3) .0486
C(7) .3813(6) .705(2) .5351(2) .0426
C(8) .3770(5) .528(2) .5706(2) .0448
C(9) .3896(5) .701(2) .6074(2) .0409
C(10) .3847(5) .527(2) .6425(2) .0327
C(11) .4001(5) .701(2) .6790(2) .0307
H(1) .3844 .2783 .2915 .0389
H(2) .3965 .5604 .2638 .0389
H(3) .4290 .7866 .3259 .0389
H(4) .3297 .7964 .3129 .0389
H(5) .4073 .3639 .3598 .0414
H(6) .3087 .4243 .3509 .0414
H(7) .4236 .7922 .3942 .0454
H(8) .3239 .8298 .3874 .0454
H(9) .4072 .3805 .4294 .0511
H(10) .3081 .4341 .4239 .0511
H(11) .4281 .7946 .4652 .0496
H(12) .3288 .8424 .4603 .0496
H(13) .4122 .3815 .5006 .0539
H(14) .3133 .4371 .4964 .0539
H(15) .4364 .7952 .5374 .0485
H(16) .3374 .8482 .5334 .0485
H(17) .4212 .3849 .5723 .0481
H(18) .3222 .4372 .5682 .0481
H(19) .4448 .7905 .6096 .0446
H(20) .3459 .8462 .6052 .0446
H(21) .4268 .3792 .6443 .0412
H(22) .3284 .4439 .6408 .0412
H(23) .5106 .8248 .6685 .0500
H(24) .5193 .9466 .2718 .0500
H(25) .3031 .6555 .2102 .0500
H(26) .3011 .9807 .2186 .0500
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) N(1) 112.3(8)
C(3) C(2) C(1) 114.1(8)
C(4) C(3) C(2) 113.7(8)
C(5) C(4) C(3) 113.7(9)
C(6) C(5) C(4) 112.7(9)
C(7) C(6) C(5) 112.8(8)
C(8) C(7) C(6) 112.2(8)
C(9) C(8) C(7) 113.4(8)
C(10) C(9) C(8) 113.7(8)
C(11) C(10) C(9) 113.0(8)
O(2) C(11) O(1) 123.1(9)
C(10) C(11) O(1) 118.6(8)
C(10) C(11) O(2) 118.3(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(11) 1.250(10)
O(2) C(11) 1.242(9)
N(1) C(1) 1.480(10)
C(1) C(2) 1.500(10)
C(2) C(3) 1.520(10)
C(3) C(4) 1.520(10)
C(4) C(5) 1.510(10)
C(5) C(6) 1.530(10)
C(6) C(7) 1.530(10)
C(7) C(8) 1.520(10)
C(8) C(9) 1.520(10)
C(9) C(10) 1.500(10)
C(10) C(11) 1.520(10)
O(1) H(23) 0.996(5)
O(3) H(24) 0.973(5)
O(4) H(25) 0.968(6)
O(4) H(26) 0.966(6)
N(1) H(1) 0.970(7)
N(1) H(2) 0.962(6)
C(1) H(3) 0.974(8)
C(1) H(4) 0.971(8)
C(2) H(5) 0.967(9)
C(2) H(6) 0.973(8)
C(3) H(7) 0.973(9)
C(3) H(8) 0.970(10)
C(4) H(9) 0.970(10)
C(4) H(10) 0.970(10)
C(5) H(11) 0.968(9)
C(5) H(12) 0.964(9)
C(6) H(13) 0.970(10)
C(6) H(14) 0.980(10)
C(7) H(15) 0.969(9)
C(7) H(16) 0.970(10)
C(8) H(17) 0.972(9)
C(8) H(18) 0.966(9)
C(9) H(19) 0.970(9)
C(9) H(20) 0.973(9)
C(10) H(21) 0.964(9)
C(10) H(22) 0.972(8)
