Crystallography Open Database

Information card for entry 7157347

Preview

Coordinates	7157347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H16 Br N O2 S
Calculated formula	C27 H16 Br N O2 S
SMILES	Brc1ccc(cc1)S(=O)(=O)C1=C(c2c3c(c4c(cccc4)n2)cccc13)c1ccccc1
Title of publication	TBPB-initiated cascade cyclization of 3-arylethynyl-[1,1'-biphenyl]-2-carbonitriles with sulfinic acids: access to sulfone-containing cyclopenta[gh]phenanthridines.
Authors of publication	Zhou, Nengneng; Wu, Meixia; Zhang, Man; Zhou, Xiaoqiang; Zhou, Wei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	9
Pages of publication	1733 - 1737
a	7.9131 ± 0.0003 Å
b	9.8841 ± 0.0005 Å
c	26.9679 ± 0.0012 Å
α	90°
β	91.765 ± 0.002°
γ	90°
Cell volume	2108.26 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
257908 (current)	2020-10-06	cif/ Updating files of 7157347 Original log message: Adding full bibliography for 7157347.cif.	7157347.cif
249047	2020-03-05	cif/ Updating files of 7157347 Original log message: Adding full bibliography for 7157347.cif.	7157347.cif
248113	2020-02-13	cif/ Adding structures of 7157347 via cif-deposit CGI script.	7157347.cif