Crystallography Open Database

Information card for entry 1519178

1519177 << 1519178 >> 1519179

Preview

Coordinates	1519178.cif
External links	PubChem

Structure parameters

Formula	C8 H8 Cl N O
Calculated formula	C8 H8 Cl N O
SMILES	Cl[C@@H]1[C@H]2[C@@H]([C@]1(O)C#N)CC=C2.Cl[C@H]1[C@@H]2[C@H]([C@@]1(O)C#N)CC=C2
Title of publication	7-Chloro-6-cyano-6-hydroxybicyclo(3.2.0)hept-2-ene
Authors of publication	Hibbs, D. E.; Hursthouse, Michael B.; Coles, Simon J.; Barkley, J. V.; Roberts, S. M.; Gregory, R. J. H.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	104
a	22.689 Å
b	10.283 Å
c	6.571 Å
α	90°
β	90°
γ	90°
Cell volume	1533.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for all reflections	0.1028
Weighted residual factors for significantly intense reflections	0.0918
Goodness-of-fit parameter for all reflections	0.64
Goodness-of-fit parameter for significantly intense reflections	0.917
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519178.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519178.cif
135494	2015-05-04	cif/ Adding structures of 1519178 via cif-deposit CGI script.	1519178.cif