Crystallography Open Database

Information card for entry 4129869

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Structure parameters

Formula	C24 H32 O
Calculated formula	C24 H32 O
SMILES	O=C(C(CCCC)Cc1ccccc1)c1c(C)c(C)c(C)c(C)c1C
Title of publication	Strategic Application and Transformation of ortho-Disubstituted Phenyl and Cyclopropyl Ketones To Expand the Scope of Hydrogen Borrowing Catalysis.
Authors of publication	Frost, James R.; Cheong, Choon Boon; Akhtar, Wasim M.; Caputo, Dimitri F. J.; Stevenson, Neil G.; Donohoe, Timothy J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	50
Pages of publication	15664 - 15667
a	5.7254 ± 0.0002 Å
b	12.2541 ± 0.0005 Å
c	14.7412 ± 0.0006 Å
α	81.7527 ± 0.0017°
β	78.9285 ± 0.0017°
γ	84.6889 ± 0.0015°
Cell volume	1002.24 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Ambient diffracton pressure	101 kPa
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	0.0753
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for all reflections	0.1449
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	0.9431
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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