Crystallography Open Database

Information card for entry 1505362

Preview

Coordinates	1505362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N2 O2
Calculated formula	C15 H18 N2 O2
SMILES	O1C(=O)/C(=C2\NCCNC(C2)c2ccccc2)CC1
Title of publication	New three-component reaction: novel formation of a seven-membered ring by the unexpected reaction at the gamma-position of the beta-keto ester.
Authors of publication	Fujioka, Hiromichi; Murai, Kenichi; Kubo, Ozora; Ohba, Yusuke; Kita, Yasuyuki
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	9
Pages of publication	1687 - 1690
a	6.3462 ± 0.0001 Å
b	10.8112 ± 0.0002 Å
c	19.3646 ± 0.0004 Å
α	90°
β	92.4184 ± 0.0011°
γ	90°
Cell volume	1327.42 ± 0.04 Å³
Cell temperature	296.1 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 significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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