Crystallography Open Database

Information card for entry 4515839

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Structure parameters

Formula	C21 H20 N2 O2
Calculated formula	C21 H20 N2 O2
SMILES	o1c(c2ccccc2)c(c2c3nn(CC(C)C)cc3ccc2c1=O)C
Title of publication	Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.
Authors of publication	Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming
Journal of publication	ACS combinatorial science
Year of publication	2018
Journal volume	20
Journal issue	3
Pages of publication	156 - 163
a	16.355 ± 0.004 Å
b	7.4111 ± 0.0017 Å
c	27.977 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3391.1 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1475
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515839.cif
225939	2019-11-10	cif/ Adding structures of 4515839 via cif-deposit CGI script.	4515839.cif