Crystallography Open Database

Information card for entry 7242346

Preview

Coordinates	7242346.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2S,3R,4S)-(+)-1,7,7-trimethyl-3-(propa-1,2-dien-lyl)bicyclo[2.2.1]heptane-2,3-diol
Formula	C13 H20 O2
Calculated formula	C13 H20 O2
SMILES	O[C@H]1[C@@]2(CC[C@@H](C2(C)C)[C@]1(O)C=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	6.942 ± 0.0008 Å
b	10.4314 ± 0.0012 Å
c	16.881 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1222.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1013
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7242346.cif
262464	2021-03-05	cif/ Adding structures of 7242345, 7242346 via cif-deposit CGI script.	7242346.cif