Crystallography Open Database

Information card for entry 1518420

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Structure parameters

Formula	C15 H15 N O
Calculated formula	C15 H15 N O
SMILES	C(=O)(c1ccccc1)Nc1ccccc1CC
Title of publication	Synthesis of N-acylamidines via rhodium-catalyzed reaction of nitrosobenzene derivatives with N-sulfonyl-1,2,3-triazoles.
Authors of publication	Ran, Rui-Qiao; Xiu, Shi-Dong; Li, Chuan-Ying
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6394 - 6396
a	9.0756 ± 0.0008 Å
b	9.0756 ± 0.0008 Å
c	15.824 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1303.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518420.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.	1518420.cif
131519	2015-02-08	cif/ Updating files of 1518420 Original log message: Adding full bibliography for 1518420.cif.	1518420.cif
128689	2014-12-13	cif/ Adding structures of 1518420 via cif-deposit CGI script.	1518420.cif