Crystallography Open Database

Information card for entry 4519093

4519092 << 4519093 >> 4519094

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Coordinates	4519093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl N
Calculated formula	C17 H16 Cl N
Title of publication	Kinetic Resolution of 2H-Azirines by Asymmetric Allylation Reactions
Authors of publication	Pan, Yu-Liang; Shao, Ying-Bo; Wang, Jie; Liu, Zhen; Chen, Li; Li, Xin
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	13752 - 13760
a	8.611 ± 0.0006 Å
b	9.7776 ± 0.0006 Å
c	8.9599 ± 0.0006 Å
α	90°
β	105.121 ± 0.008°
γ	90°
Cell volume	728.26 ± 0.09 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 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	0.0434
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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