Crystallography Open Database

Information card for entry 4030137

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Coordinates	4030137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N O2
Calculated formula	C17 H18 N O2
SMILES	O[C@@H]1[C@]23O[C@@]4(N(CCC4)c4c2c(CCC3)ccc4)C=C1
Title of publication	Photoassisted diversity-oriented synthesis: accessing 2,6-epoxyazocane (oxamorphan) cores.
Authors of publication	Mukhina, Olga A.; Kumar, N. N. Bhuvan; Cowger, Teresa M.; Kutateladze, Andrei G.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	22
Pages of publication	10956 - 10971
a	8.0631 ± 0.0002 Å
b	6.911 ± 0.0002 Å
c	12.3303 ± 0.0003 Å
α	90°
β	92.691 ± 0.001°
γ	90°
Cell volume	686.34 ± 0.03 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	0.044
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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