Crystallography Open Database

Information card for entry 7055265

Preview

Coordinates	7055265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N2 O3
Calculated formula	C16 H20 N2 O3
SMILES	O=C(Nc1ccncc1)C12CCC(C(=O)OC)(CC1)CC2
Title of publication	Facile solvolysis of a surprisingly twisted tertiary amide
Authors of publication	Bloomfield, Aaron J.; Chaudhuri, Subhajyoti; Mercado, Brandon Q.; Batista, Victor S.; Crabtree, Robert H.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	3
Pages of publication	1974
a	6.534 ± 0.0001 Å
b	25.7728 ± 0.0005 Å
c	8.4563 ± 0.0006 Å
α	90°
β	97.402 ± 0.007°
γ	90°
Cell volume	1412.17 ± 0.11 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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