Crystallography Open Database

Information card for entry 1513436

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Structure parameters

Formula	C26 H19 N O
Calculated formula	C26 H19 N O
SMILES	O=C(c1ccccc1c1ccccn1)/C(=C/c1ccccc1)/c1ccccc1
Title of publication	Mild Synthesis of Chalcones via Rhodium(III)-Catalyzed C-C Coupling of Arenes and Cyclopropenones.
Authors of publication	Yu, Songjie; Li, Xingwei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1220 - 1223
a	10.7315 ± 0.0004 Å
b	13.8056 ± 0.0005 Å
c	14.032 ± 0.0005 Å
α	89.874 ± 0.002°
β	88.794 ± 0.002°
γ	68.616 ± 0.002°
Cell volume	1935.33 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0497
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1513436.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.	1513436.cif
104564	2014-03-11	cif/ Adding structures of 1513436 via cif-deposit CGI script.	1513436.cif