Crystallography Open Database

Information card for entry 4022683

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Structure parameters

Formula	C9 H9 N3 O S
Calculated formula	C9 H9 N3 O S
SMILES	S(c1ccc(cc1)C(=O)CN=N#N)C
Title of publication	Competition between α-Cleavage and Energy Transfer in α-Azidoacetophenones
Authors of publication	Sivaramakrishnan Muthukrishnan; Sarah M. Mandel; John C. Hackett; Pradeep N. D. Singh; Christopher M. Hadad; Jeanette A. Krause; Anna D. Gudmundsdóttir
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2757 - 2768
a	5.5956 ± 0.0005 Å
b	12.3776 ± 0.0011 Å
c	13.8471 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	959.05 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0454
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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