Crystallography Open Database

Information card for entry 4032895

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Structure parameters

Formula	C21 H23 N O4
Calculated formula	C21 H23 N O4
SMILES	O1[C@@]2(OC(/C1=N/OCc1ccccc1)(C)C)c1c(OCCC2)cccc1
Title of publication	[3 + 2] Cycloaddition of Azaoxyallyl Cations with Cyclic Ketones: Access to Spiro-4-oxazolidinones.
Authors of publication	Shao, Pan-Lin; Li, Zi-Rui; Wang, Zhi-Peng; Zhou, Ming-Hui; Wu, Qi; Hu, Ping; He, Yun
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	19
Pages of publication	10680 - 10686
a	5.5974 ± 0.0004 Å
b	19.0054 ± 0.001 Å
c	17.2544 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1835.54 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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