Crystallography Open Database

Information card for entry 4038502

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Structure parameters

Formula	C22 H13 N3
Calculated formula	C22 H13 N3
SMILES	Nc1c(c2c(c1C#N)ccccc2c1c2c(ccc1)cccc2)C#N
Title of publication	The Effect of Base and Nucleophile on the Nucleophilic Substitution of Methoxytropone Derivatives: An Easy Access to 4- and 5-Substituted Multifunctional Azulenes.
Authors of publication	Kumar, Neha; Agrawal, Abhijeet R.; Choudhury, Aditya; Zade, Sanjio S.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	23.9762 ± 0.0003 Å
b	11.8933 ± 0.0002 Å
c	22.7987 ± 0.0003 Å
α	90°
β	93.283 ± 0.001°
γ	90°
Cell volume	6490.52 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
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	0.0569
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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.	4038502.cif
253256	2020-06-19	cif/ Adding structures of 4038501, 4038502 via cif-deposit CGI script.	4038502.cif