Crystallography Open Database

Information card for entry 4028367

Preview

Coordinates	4028367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H23 N O4
Calculated formula	C14 H23 N O4
SMILES	[C@@]12(CCCN3CC[C@]([C@@H]13)(CC[C@@H]2O)C(=O)OCC)O
Title of publication	Transannular Reductive Rearrangement of α-Amino Ketones: construction of Aza-tricyclic Frameworks of Several Alkaloids
Authors of publication	Jian Zhang; Yong-Qiang Wang; Xin-Wei Wang; Wei-Dong Z. Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	6154 - 6162
a	9.978 ± 0.006 Å
b	8.194 ± 0.005 Å
c	17.056 ± 0.01 Å
α	90°
β	95.767 ± 0.007°
γ	90°
Cell volume	1387.4 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1468
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.2098
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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