Crystallography Open Database

Information card for entry 4033865

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Structure parameters

Formula	C27 H21 Cl N2 O3
Calculated formula	C27 H21 Cl N2 O3
SMILES	Clc1c(c2c(n(c3c2cccc3)C(=O)OC(C)(C)C)C2=Nc3ccccc3C2=O)cccc1
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	18.76631 ± 0.00012 Å
b	14.88559 ± 0.00011 Å
c	7.88336 ± 0.00007 Å
α	90°
β	90°
γ	90°
Cell volume	2202.2 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0897
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.0061
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.	4033865.cif
222442	2019-11-04	cif/ Adding structures of 4033865 via cif-deposit CGI script.	4033865.cif