Crystallography Open Database

Information card for entry 7218825

Preview

Coordinates	7218825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 N5 O5
Calculated formula	C30 H27 N5 O5
SMILES	CCCCN1C(=O)[C@]2(c3ccccc13)C(C#N)(C#N)[C@H]1N(c3ccccc3)C=CN1C(=C2C(=O)OC)C(=O)OC.CCCCN1C(=O)[C@@]2(c3ccccc13)C(C#N)(C#N)[C@@H]1N(c3ccccc3)C=CN1C(=C2C(=O)OC)C(=O)OC
Title of publication	Four-component reaction of N-alkylimidazoles (N-alkylbenzimidazoles), but-2-ynedioate, N-alkylisatins and malononitrile
Authors of publication	Yan, Chao Guo; Yang, Fan; Zhang, Li-Juan
Journal of publication	RSC Adv.
Year of publication	2014
a	11.69 ± 0.002 Å
b	19.175 ± 0.003 Å
c	15.0116 ± 0.0019 Å
α	90°
β	123.788 ± 0.009°
γ	90°
Cell volume	2796.6 ± 0.8 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1769
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2074
Weighted residual factors for all reflections included in the refinement	0.2568
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7218824
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	7218825.cif
180519	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218825.cif
127560	2014-11-20	cif/ Adding structures of 7218824, 7218825, 7218826, 7218827, 7218828 via cif-deposit CGI script.	7218825.cif