Crystallography Open Database

Information card for entry 7231547

Preview

Coordinates	7231547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O3
Calculated formula	C21 H23 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	9.5492 ± 0.0009 Å
b	9.6708 ± 0.0009 Å
c	19.5238 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1803 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0398
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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