Crystallography Open Database

Information card for entry 1543458

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Structure parameters

Chemical name	(1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-2,2,11-Tribromo-10-bromomethyl-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
Formula	C16 H22 Br4
Calculated formula	C16 H22 Br4
SMILES	BrC1(Br)[C@]23[C@]1(CCCC([C@H]2C=C([C@@H](Br)C3)CBr)(C)C)C
Title of publication	(1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-2,2,11-Tribromo-10-bromomethyl-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	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	5
Pages of publication	x160820
a	8.2323 ± 0.0003 Å
b	12.9269 ± 0.0006 Å
c	16.6298 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1769.71 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0456
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543458.cif 1543458.hkl
183623	2016-06-17	cif/ hkl/ Adding structures of 1543458 via cif-deposit CGI script.	1543458.cif 1543458.hkl