#------------------------------------------------------------------------------
#$Date: 2016-12-06 16:28:16 +0200 (Tue, 06 Dec 2016) $
#$Revision: 188978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/87/1518751.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_1518751
loop_
_publ_author_name
'Rosling, Ari'
'Klika, Karel D.'
'Fulop, Ferenc'
'Sillanpaa, Reijo'
'Mattinen, Jorma'
_publ_section_title
;
 An NMR Conformational Study of Ring- and N-Inversion, and Prototropic
 Tautomerism in Stereoisomeric
 2-[Arylamino(imino)]-4a,5,6,7,8,8a-hexahydro-(4H)-1,3,4-benzoxadiazines.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              103
_journal_page_last               113
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C15 H21 N3 O'
_chemical_formula_weight         259.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.572(5)
_cell_length_b                   18.811(3)
_cell_length_c                   9.730(3)
_cell_volume                     1435.3(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.77
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             560
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1339
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1999-53-103-113-1.cif
_cod_data_source_block           C15H21N3O
_cod_depositor_comments
;
No atomic coordinates in the paper,
a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_original_cell_volume        1435(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518751
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-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_calc_flag
? ? ? ? ? ? ?
