Crystallography Open Database

Information card for entry 4033866

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Structure parameters

Formula	C28 H24 N2 O4
Calculated formula	C28 H24 N2 O4
SMILES	O=C1c2c(N=C1c1n(c3c(c1c1ccccc1OC)cccc3)C(=O)OC(C)(C)C)cccc2
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	7.6361 ± 0.0002 Å
b	13.715 ± 0.0003 Å
c	22.4168 ± 0.0005 Å
α	90°
β	98.156 ± 0.002°
γ	90°
Cell volume	2323.95 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0751
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for all reflections	0.1961
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	0.9998
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033866.cif
222443	2019-11-04	cif/ Adding structures of 4033866 via cif-deposit CGI script.	4033866.cif