Crystallography Open Database

Information card for entry 7125671

Preview

Coordinates	7125671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Br I N O3 S
Calculated formula	C28 H23 Br I N O3 S
Title of publication	Iodine promoted cascade cycloisomerization of 1-en-6,11-diynes.
Authors of publication	Qiu, Yi-Feng; Niu, Yue-Jie; Song, Xian-Rong; Wei, Xi; Chen, Hui; Li, Shun-Xi; Wang, Xi-Cun; Huo, Congde; Quan, Zheng-Jun; Liang, Yong-Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	9
Pages of publication	1421 - 1424
a	14.8474 ± 0.0005 Å
b	30.043 ± 0.0015 Å
c	26.3798 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	11767 ± 0.8 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247618 (current)	2020-02-04	cif/ Updating files of 7125671, 7125672 Original log message: Adding full bibliography for 7125671--7125672.cif.	7125671.cif
245417	2019-12-20	cif/ Adding structures of 7125671, 7125672 via cif-deposit CGI script.	7125671.cif