Crystallography Open Database

Information card for entry 7127329

Preview

Coordinates	7127329.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,3,4,5,6-pentamethylphenyl)(1,8,8-trimethylbicyclo[3.2.1]octan-3-yl)methanone
Formula	C23 H34 O
Calculated formula	C23 H34 O
SMILES	O=C([C@@H]1C[C@@]2(C([C@@H](CC2)C1)(C)C)C)c1c(c(c(c(c1C)C)C)C)C
Title of publication	A phosphine-free iron complex-catalyzed synthesis of cycloalkanes <i>via</i> the borrowing hydrogen strategy.
Authors of publication	Bettoni, Léo; Gaillard, Sylvain; Renaud, Jean-Luc
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	85
Pages of publication	12909 - 12912
a	6.689 ± 0.004 Å
b	10.95 ± 0.006 Å
c	13.04 ± 0.01 Å
α	90°
β	94.67 ± 0.05°
γ	90°
Cell volume	951.9 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
260668 (current)	2021-01-07	cif/ Updating files of 7127329 Original log message: Adding full bibliography for 7127329.cif.	7127329.cif
256690	2020-09-24	cif/ Adding structures of 7127329 via cif-deposit CGI script.	7127329.cif