data_0-TOPOS_GIVCIZ_12T42
_database_code_CSD                  GIVCIZ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        12T42
_chemical_name_systematic
;
8-Acetyl-1-aza-7-phenylbicyclo[4.3.0]nona-2,4,6,8-tetraene. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            ORG.BIOMOL.CHEM.
_citation_year                      2014
_citation_journal_volume            12
_citation_page_first                1551
_citation_special_details
;
Experiment details: Melting point range 415.15-417.15K. File: search2
4.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
SIMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Basavaiah D.'
'Veeraraghavaiah G.'
'Badsara S.S.'
_cell_length_a                      9.286
_cell_length_b                      11.358
_cell_length_c                      11.827
_cell_angle_alpha                   90
_cell_angle_beta                    98.495
_cell_angle_gamma                   90
_cell_volume                        1233.713
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
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_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
ZA1 ZA 4 0.77840 0.94262 0.35124 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 7.3563 1 0 0 0 4 0 1 0 v 4
ZA1 ZA1 5.1710 1 0 0 0 3 2 2 1 v 2
ZA1 ZA1 7.8142 1 0 0 0 2 1 0 0 v 4
ZA1 ZA1 7.6049 1 0 0 0 2 2 0 0 v 4
ZA1 ZA1 9.1501 1 0 0 0 4 0 2 0 v 4
ZA1 ZA1 6.7963 1 0 0 0 3 1 2 1 v 2
ZA1 ZA1 12.0659 1 0 0 0 3 1 1 1 v 2
ZA1 ZA1 9.8876 1 0 0 0 3 2 2 0 v 2
#End of data_0-TOPOS_GIVCIZ_12T42