Crystallography Open Database

Information card for entry 7231544

Preview

Coordinates	7231544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O3
Calculated formula	C20 H21 N O3
Title of publication	Preparation of chiral 3-oxocycloalkanecarbonitrile and its derivatives by crystallization-induced diastereomer transformation of ketals with chiral 1,2-diphenylethane-1,2-diol
Authors of publication	Yamashita, Yohei; Maki, Daisuke; Sakurai, Shiho; Fuse, Takumi; Matsumoto, Shoji; Akazome, Motohiro
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	57
Pages of publication	32601
a	6.2977 ± 0.0002 Å
b	7.4401 ± 0.0002 Å
c	18.2018 ± 0.0006 Å
α	90°
β	92.594 ± 0.002°
γ	90°
Cell volume	851.98 ± 0.05 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0317
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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