Crystallography Open Database

Information card for entry 2238839

Preview

Coordinates	2238839.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>S</i>,3<i>R</i>,8<i>R</i>,10<i>R</i>)-2,2-Dibromo-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-9-one
Formula	C16 H24 Br2 O
Calculated formula	C16 H24 Br2 O
SMILES	O=C1[C@H](C)CC[C@]23[C@H]1C(C)(C)CCC[C@]2(C3(Br)Br)C
Title of publication	(1<i>S</i>,3<i>R</i>,8<i>R</i>,10<i>R</i>)-2,2-Dibromo-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-9-one
Authors of publication	Benharref, Ahmed; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1777 - o1778
a	6.5975 ± 0.0002 Å
b	15.2612 ± 0.0003 Å
c	8.2688 ± 0.0002 Å
α	90°
β	100.045 ± 0.003°
γ	90°
Cell volume	819.79 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	2238839.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.	2238839.cif
92048	2014-01-12	cif/ Adding structures of 2238839 via cif-deposit CGI script.	2238839.cif