Crystallography Open Database

Information card for entry 4037657

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Structure parameters

Formula	C19 H13 F N4 O
Calculated formula	C19 H13 F N4 O
SMILES	Fc1ccc(C(=O)Nc2n(c3ncccn3)c3c(c2)cccc3)cc1
Title of publication	Cp*Co(III)-Catalyzed Regioselective C2 Amidation of Indoles Using Acyl Azides.
Authors of publication	Shah, Tariq A.; De, Pinaki Bhusan; Pradhan, Sourav; Banerjee, Sonbidya; Punniyamurthy, Tharmalingam
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	7.2982 ± 0.0006 Å
b	9.6873 ± 0.0008 Å
c	11.2859 ± 0.0009 Å
α	103.888 ± 0.002°
β	100.511 ± 0.002°
γ	92.732 ± 0.002°
Cell volume	758.08 ± 0.11 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
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.	4037657.cif
245167	2019-12-14	cif/ Adding structures of 4037657 via cif-deposit CGI script.	4037657.cif