Crystallography Open Database

Information card for entry 4025580

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Structure parameters

Formula	C14 H13 N O3
Calculated formula	C14 H13 N O3
SMILES	C1(=O)CCC2=C1NCCc1cc3c(cc21)OCO3
Title of publication	One-Pot Synthesis of Aminoenone via Direct Reaction of the Chloroalkyl Enone with NaN3: Rapid Access to Polycyclic Alkaloids
Authors of publication	Yu-Ming Zhao; Peiming Gu; Yong-Qiang Tu; Hai-Jun Zhang; Qing-Wei Zhang; Chun-An Fan
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5289 - 5295
a	12.787 ± 0.005 Å
b	7.464 ± 0.003 Å
c	23.799 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2271.4 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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