Crystallography Open Database

Information card for entry 1504612

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Structure parameters

Formula	C11 H10 N4 O2
Calculated formula	C11 H10 N4 O2
Title of publication	One step cascade synthesis of 4,5-disubstituted-1,2,3-(NH)-triazoles.
Authors of publication	Sengupta, Sujata; Duan, Haifeng; Lu, Weibing; Petersen, Jeffrey L.; Shi, Xiaodong
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	7
Pages of publication	1493 - 1496
a	9.4619 ± 0.0007 Å
b	9.9524 ± 0.0007 Å
c	13.4869 ± 0.001 Å
α	88.13 ± 0.001°
β	80.344 ± 0.001°
γ	63.197 ± 0.001°
Cell volume	1116.2 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504612.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504612.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504612.cif
42224	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504612 via cif-deposit CGI script.	1504612.cif