Crystallography Open Database

Information card for entry 1555752

Preview

Coordinates	1555752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Br N3 O3 S
Calculated formula	C22 H26 Br N3 O3 S
SMILES	Brc1ccc(S(=O)(=O)NCCNC(=O)[C@@]2(N(c3ccccc3)CCC2)CC=C)cc1
Title of publication	Aryne-Mediated [2,3]-Sigmatropic Rearrangement of Tertiary Allylic Amines.
Authors of publication	Zhang, Juan; Chen, Zhi-Xiong; Du, Ting; Li, Bing; Gu, Yonghong; Tian, Shi-Kai
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	4872 - 4875
a	9.1897 ± 0.0002 Å
b	10.1219 ± 0.0003 Å
c	12.6525 ± 0.0003 Å
α	90°
β	95.598 ± 0.002°
γ	90°
Cell volume	1171.29 ± 0.05 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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