Crystallography Open Database

Information card for entry 4033801

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Coordinates	4033801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 O
Calculated formula	C21 H28 O
SMILES	O=C(CC12CC3CC(CC(C1)C3)C2)c1c(cc(cc1C)C)C
Title of publication	Mechanistic Studies of Adamantylacetophenones with Competing Reaction Pathways in Solution and in the Crystalline Solid State.
Authors of publication	Hipwell, Vince M.; Garcia-Garibay, Miguel A
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	11103 - 11113
a	6.8189 ± 0.0002 Å
b	11.2964 ± 0.0002 Å
c	11.9414 ± 0.0002 Å
α	112.704 ± 0.001°
β	97.567 ± 0.001°
γ	90.137 ± 0.001°
Cell volume	839.74 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0473
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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