Crystallography Open Database

Information card for entry 4515830

Preview

Coordinates	4515830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 N4 O
Calculated formula	C23 H16 N4 O
SMILES	O=C(Nc1c(c2c(n[nH]c2)c2ccc(cc2)C#N)cccc1)c1ccccc1
Title of publication	Ring-Opening of Indoles: An Unconventional Route for the Transformation of Indoles to 1 H-Pyrazoles Using Lewis Acid.
Authors of publication	Panda, Subhankar; Pradhan, Nirmalya; Manna, Debasis
Journal of publication	ACS combinatorial science
Year of publication	2018
Journal volume	20
Journal issue	10
Pages of publication	573 - 578
a	12.5286 ± 0.0009 Å
b	9.981 ± 0.0006 Å
c	16.3134 ± 0.0014 Å
α	90°
β	107.132 ± 0.008°
γ	90°
Cell volume	1949.4 ± 0.3 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	0.1314
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
288256 (current)	2023-12-12	cif/ Removed the mispelled '__audit_creation_method' data name since a proper version of the same data name is already present.	4515830.cif
225930	2019-11-10	cif/ Adding structures of 4515830 via cif-deposit CGI script.	4515830.cif