Crystallography Open Database

Information card for entry 2238826

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Structure parameters

Chemical name	(1<i>S</i>,3<i>R</i>,8<i>R</i>)-10-Bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
Formula	C16 H23 Br Cl2
Calculated formula	C16 H23 Br Cl2
SMILES	BrCC1=C[C@H]2[C@@]3(CC1)[C@@](C3(Cl)Cl)(C)CCCC2(C)C
Title of publication	Absolute configuration of (1<i>S</i>,3<i>R</i>,8<i>R</i>)-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
Authors of publication	Bimoussa, Abdoullah; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1692 - o1693
a	9.1 ± 0.0002 Å
b	12.549 ± 0.0004 Å
c	14.407 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1645.22 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238826.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238826.cif
91248	2013-12-09	cif/ Adding structures of 2238826 via cif-deposit CGI script.	2238826.cif