#------------------------------------------------------------------------------
#$Date: 2016-12-06 15:28:16 +0100 (Tue 06 de Dec de 2016) $
#$Revision: 188978 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/06/1520693.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_1520693
loop_
_publ_author_name
'Karlsen, Hege'
'Kolsaker, Per'
'Romming, Christian'
'Uggerud, Einar'
_publ_section_title
;
 The Analogy Between C=O and C=C(CN)2: Structural Properties of
 3-(N,N-Dialkylamino)propenones and 4-(N,N-Dialkylamino)-1,1-dicyano-
 1,3-butadienes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              391
_journal_page_last               398
_journal_paper_doi               10.3891/acta.chem.scand.52-0391
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C13 H15 N O'
_chemical_formula_weight         201.26
_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                 101.33(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.776(1)
_cell_length_b                   10.257(1)
_cell_length_c                   9.987(1)
_cell_volume                     1082.35(19)
_diffrn_ambient_temperature      170
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             432
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4373
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_gt          0.143
_cod_data_source_file            Acta-Chem-Scand-1998-52-391-398-4.cif
_cod_data_source_block           4
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               1520693
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
? ? ? ? ? ? ?
