Crystallography Open Database

Information card for entry 4125800

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Structure parameters

Formula	C23 H36 O
Calculated formula	C23 H36 O
SMILES	O=C(c1c(c(c(c(c1C)C)C)C)C)CC1CCC(CC1)C(C)(C)C
Title of publication	Hydrogen Borrowing Catalysis with Secondary Alcohols: A New Route for the Generation of β-Branched Carbonyl Compounds.
Authors of publication	Akhtar, Wasim M.; Cheong, Choon Boon; Frost, James R.; Christensen, Kirsten E.; Stevenson, Neil G.; Donohoe, Timothy J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2577 - 2580
a	6.2867 ± 0.0002 Å
b	11.639 ± 0.0004 Å
c	14.1583 ± 0.0005 Å
α	89.836 ± 0.003°
β	81.364 ± 0.003°
γ	83.017 ± 0.003°
Cell volume	1016.51 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for all reflections	0.162
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125800.cif
193161	2017-03-04	cif/ Adding structures of 4125800, 4125801, 4125802, 4125803 via cif-deposit CGI script.	4125800.cif