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#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/16/2001693.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_2001693
loop_
_publ_author_name
'Bentzen, S.'
'Nielsen, P. H.'
'Anthoni, U.'
'Christophersen, C.'
'Gajhede, M.'
_publ_section_title
;
 3-Methoxyazetidinium chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              932
_journal_page_last               934
_journal_paper_doi               10.1107/S0108270192009314
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C4 H10 N1 O1,Cl1'
_chemical_formula_sum            'C4 H10 Cl N O'
_chemical_formula_weight         123.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.400(10)
_cell_angle_beta                 102.4170(10)
_cell_angle_gamma                94.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   4.9016(8)
_cell_length_b                   7.9750(10)
_cell_length_c                   8.413(7)
_cell_volume                     313.8(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.608
_exptl_crystal_density_diffrn    1.308(2)
_exptl_crystal_F_000             132
_cod_data_source_file            ab1008.cif
_cod_data_source_block           ab1008_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        313.8(2)
_cod_original_formula_sum        'C4 H10 Cl1 N1 O1'
_cod_database_code               2001693
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(5) .2023(2) .69425(13) .09758(12)
N(3) -.0356(3) .71734(18) .40891(16)
C(1) -.0557(3) .69132(16) .14574(16)
C(2A) -.0678(3) .56779(18) .2637(2)
C(2B) -.0681(3) .83931(17) .29015(18)
C(6) .2280(4) .82414(19) .00253(19)
Cl(1) .44676(6) .23497(4) .35914(3)
H(11) -.175(5) .679(3) .045(3)
H(2A1) .091(5) .502(3) .287(3)
H(2A2) -.229(4) .486(3) .256(2)
H(2B1) .100(5) .934(3) .314(3)
H(2B2) -.252(5) .883(3) .291(3)
H(31) -.179(6) .710(3) .454(3)
H(32) .161(7) .734(4) .459(3)
H(61) .093(7) .810(4) -.096(4)
H(62) .252(6) .940(4) .064(3)
H(63) .388(6) .821(4) -.038(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) O(5) C(6) 110.96(12)
C(2) N(3) C(2A) 89.83(10)
O(5) C(1) C(2B) 114.44(11)
O(5) C(1) C(2A) 110.78(11)
C(2) C(1) C(2A) 88.05(10)
N(3) C(2B) C(1) 90.26(10)
N(3) C(2A) C(1) 90.74(11)
C(2B) N(3) H(31) 112.0(17)
C(2B) N(3) H(32) 103.6(18)
C(2A) N(3) H(31) 109.7(16)
C(2A) N(3) H(32) 104.2(17)
H(31) N(3) H(32) 130(2)
O(5) C(1) H(11) 99.6(16)
C(2B) C(1) H(11) 120.8(16)
C(2A) C(1) H(11) 123.9(16)
N(3) C(2B) H(2B1) 114.1(13)
C(1) C(2B) H(2B2) 117.6(14)
C(1) C(2B) H(2B1) 111.9(14)
H(2B2) C(2B) H(2B1) 115(2)
O(5) C(6) H(61) 115(2)
O(5) C(6) H(62) 115.2(16)
O(5) C(6) H(63) 111.9(19)
H(61) C(6) H(62) 111(3)
H(61) C(6) H(63) 100(3)
H(62) C(6) H(63) 102(3)
N(3) C(2A) H(2A1) 108.2(14)
N(3) C(2A) H(2A2) 111.5(11)
C(1) C(2A) H(2A1) 117.3(14)
C(1) C(2A) H(2A2) 124.5(11)
H(2) C(2A) H(2A2) 103(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(5) C(1) 1.4084(18)
O(5) C(6) 1.4326(19)
N(3) C(2B) 1.508(2)
N(3) C(2A) 1.518(2)
C(1) C(2A) 1.526(2)
C(1) C(2B) 1.548(2)
N(3) H(31) 0.87(3)
N(3) H(32) 0.95(3)
C(1) H(11) 0.90(2)
C(2B) H(2B2) 0.99(3)
C(2B) H(2B1) 1.04(2)
C(6) H(61) 0.93(3)
C(6) H(62) 0.96(3)
C(6) H(63) 0.92(3)
C(2A) H(2A1) 0.97(2)
C(2A) H(2A2) 0.97(2)
