Crystallography Open Database

Information card for entry 1519266

1519265 << 1519266 >> 1519267

Preview

Coordinates	1519266.cif
External links	PubChem

Structure parameters

Formula	C9 H14 Cl2 O
Calculated formula	C9 H14 Cl2 O
SMILES	Cl[C@]12C[C@H](Cl)[C@H]1CC[C@@](O)(C2)C.Cl[C@@]12C[C@@H](Cl)[C@@H]1CC[C@](O)(C2)C
Title of publication	1,7-Dichloro-3-methyl-bicyclo[4.2.0]octan-3-ol
Authors of publication	Gelbrich, Thomas; Peron, G.; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	402
a	10.7087 ± 0.001 Å
b	11.4437 ± 0.0013 Å
c	13.708 ± 0.0015 Å
α	110.139 ± 0.004°
β	91.011 ± 0.004°
γ	96.298 ± 0.004°
Cell volume	1564.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 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.	1519266.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.	1519266.cif
135608	2015-05-06	cif/ Adding structures of 1519266 via cif-deposit CGI script.	1519266.cif