Crystallography Open Database

Information card for entry 7246396

Preview

Coordinates	7246396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Br2 N2 O2
Calculated formula	C25 H20 Br2 N2 O2
SMILES	Brc1ccc2n3c(c(OCC=C)c2c1)C1(N(c2ccc(Br)cc2C1=O)CC=C)CC=C3
Title of publication	An investigation of the allylation cascade reactions of substituted indigos.
Authors of publication	Perry, Matthew J.; Willis, Anthony C.; Bremner, John B.; Keller, Paul A.
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	7
Pages of publication	4865 - 4873
a	9.36746 ± 0.00004 Å
b	18.28656 ± 0.00009 Å
c	25.0624 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	4293.15 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for all reflections	0.0556
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.0299
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281307 (current)	2023-03-04	cif/ Adding structures of 7246396 via cif-deposit CGI script.	7246396.cif