Crystallography Open Database

Information card for entry 7116923

Preview

Coordinates	7116923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O4 S
Calculated formula	C21 H22 N2 O4 S
SMILES	S(=O)(=O)(N1CC(C(=C(N(=O)=O)C1)c1ccccc1)C(=C)C)c1ccc(cc1)C
Title of publication	Metal-free nitro-carbocyclization of 1,6-enynes with tBuONO and TEMPO
Authors of publication	Xin-Hua Hao; Pin Gao; Xian-Rong Song; Yi-Feng Qiu; Dong-Po Jin; Xue-Yuan Liu; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	6839
a	13.153 ± 0.0008 Å
b	17.8912 ± 0.0008 Å
c	9.1269 ± 0.0006 Å
α	90°
β	109.86 ± 0.007°
γ	90°
Cell volume	2020 ± 0.2 Å³
Cell temperature	294.5 ± 0.16 K
Ambient diffraction temperature	294.5 ± 0.16 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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