Crystallography Open Database

Information card for entry 7242345

Preview

Coordinates	7242345.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nil
Chemical name	(2S,3aR,6S,7aR,8S)-2-(iodomethyl)-6,7,7-trimethylhexahydro-2H-3a,6-methanobenzofuran-8-ol
Formula	C13 H21 I O2
Calculated formula	C13 H21 I O2
SMILES	IC[C@H]1O[C@@H]2C([C@@]3([C@H](O)[C@]2(CC3)C1)C)(C)C
Title of publication	Studies in the rearrangement reactions involving camphorquinone
Authors of publication	Rao, H. Surya Prakash; Saha, Ahana; Vijjapu, Satish
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	13
Pages of publication	7180 - 7186
a	11.3843 ± 0.0005 Å
b	11.4267 ± 0.0005 Å
c	11.6597 ± 0.0005 Å
α	99.91 ± 0.002°
β	106.378 ± 0.002°
γ	95.26 ± 0.002°
Cell volume	1417.63 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
262464 (current)	2021-03-05	cif/ Adding structures of 7242345, 7242346 via cif-deposit CGI script.	7242345.cif