data_0-TOPOS_RIWDAE_sqc3255
_database_code_CSD                  RIWDAE
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc3255
_chemical_name_systematic
;
diethyl(5-(t-butylcarbamoyl)-4-methyl-5-(morpholin-4-ylcarbonyl)-2-ox
o-2,5-dihydrofuran-3-yl)phosphonate. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            EUR.J.ORG.CHEM.
_citation_year                      2014
_citation_page_first                993
_citation_special_details
;
File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stan
d; INTRA=V| 
;
loop_
_publ_author_name
'Jan ROBACH'
'Harms K.'
'Koert U.'
_cell_length_a                      21.584
_cell_length_b                      21.584
_cell_length_c                      9.7672
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        4550.236
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 42/n'
_symmetry_Int_Tables_number         86
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 -y,1/2+x,1/2+z
4 1/2+y,-x,1/2+z
5 -x,-y,-z
6 1/2+x,1/2+y,-z
7 y,1/2-x,1/2-z
8 1/2-y,x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
ZA1 ZA 8 0.36311 0.48662 0.01144 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
ZA1 ZA1 10.0201 1 0 0 0 4 -1 1 0 v 8
ZA1 ZA1 9.7672 1 0 0 0 1 0 0 1 v 8
ZA1 ZA1 5.9417 1 0 0 0 5 1 1 0 v 4
#End of data_0-TOPOS_RIWDAE_sqc3255