Crystallography Open Database

Information card for entry 4038501

Preview

Coordinates	4038501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3
Calculated formula	C15 H13 N3
SMILES	Nc1c(c2c(c1C#N)c(cccc2)CCC)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	7.022 ± 0.0011 Å
b	11.2016 ± 0.0017 Å
c	15.789 ± 0.002 Å
α	90°
β	99.001 ± 0.014°
γ	90°
Cell volume	1226.6 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1379
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.1139
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
302047 (current)	2025-09-07	cif/4: Fixing Z values and formulae	4038501.cif
253256	2020-06-19	cif/ Adding structures of 4038501, 4038502 via cif-deposit CGI script.	4038501.cif