Crystallography Open Database

Information card for entry 1551984

1551983 << 1551984 >> 1551985

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Coordinates	1551984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl N2
Calculated formula	C15 H17 Cl N2
SMILES	Cl[C@H]1CC[C@H]([C@@H]2N(c3c([C@]12C)cccc3)C)C#N.Cl[C@@H]1CC[C@@H]([C@H]2N(c3c([C@@]12C)cccc3)C)C#N
Title of publication	Nucleophile-intercepted Beckmann Fragmentation Reactions
Authors of publication	Touchette, Samuel J.; Dunkley, Evan M.; Lowder, Leah L.; Wu, Jimmy
Journal of publication	Chemical Science
Year of publication	2019
a	7.5795 ± 0.0006 Å
b	8.9959 ± 0.0007 Å
c	10.1131 ± 0.0008 Å
α	94.1119 ± 0.0009°
β	97.9337 ± 0.0009°
γ	104.181 ± 0.0008°
Cell volume	658.13 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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