Crystallography Open Database

Information card for entry 4033867

Preview

Coordinates	4033867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N2 O3 S
Calculated formula	C25 H20 N2 O3 S
SMILES	s1c(c2c(n(c3c2cccc3)C(=O)OC(C)(C)C)C2=Nc3ccccc3C2=O)ccc1
Title of publication	Desymmetrization Reactions of Indigo with Grignard Reagents for the Synthesis of Selective Antiplasmodial [1<i>H</i>,3'<i>H</i>]-3-Aryl-2,2'-diindol-3'-ones.
Authors of publication	Butler, Nicholas M.; Bremner, John B.; Willis, Anthony C.; Lucantoni, Leonardo; Avery, Vicky M.; Keller, Paul A.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	11228 - 11239
a	9.4271 ± 0.0001 Å
b	10.0632 ± 0.0001 Å
c	23.0963 ± 0.0002 Å
α	90°
β	101.149 ± 0.0011°
γ	90°
Cell volume	2149.72 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0411
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for all reflections	0.0922
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.0018
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
222444 (current)	2019-11-04	cif/ Adding structures of 4033867 via cif-deposit CGI script.	4033867.cif