Crystallography Open Database

Information card for entry 4513557

Preview

Coordinates	4513557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 N2 O4
Calculated formula	C40 H36 N2 O4
SMILES	OC.O=C1C2=C(N(Cc3c4c(cccc4)ccc3)C3=C(C42C(=O)N(CC=C)c2c4cccc2)C(=O)CC(C)(C3)C)c2ccccc12
Title of publication	FeCl3-Catalyzed Combinatorial Synthesis of Functionalized Spiro[Indolo-3,10'-indeno [1,2-b]quinolin]-trione Derivatives.
Authors of publication	Mondal, Animesh; Mukhopadhyay, Chhanda
Journal of publication	ACS combinatorial science
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	404 - 408
a	10.515 ± 0.003 Å
b	13.418 ± 0.004 Å
c	22.349 ± 0.006 Å
α	90°
β	94.899 ± 0.004°
γ	90°
Cell volume	3141.7 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1093
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513557.cif
153915	2015-09-04	cif/ Adding structures of 4513557 via cif-deposit CGI script.	4513557.cif