Crystallography Open Database

Information card for entry 4030917

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Structure parameters

Formula	C28 H20 N2 O
Calculated formula	C28 H20 N2 O
SMILES	O(c1cc2c3nc4n(cccc4)c3c(c(c2cc1)c1ccccc1)c1ccccc1)C
Title of publication	Rh(III)-Catalyzed Oxidative Annulation of 2-Phenylimidazo[1,2-a]pyridines with Alkynes: Mono versus Double C-H Activation.
Authors of publication	Qi, Zisong; Yu, Songjie; Li, Xingwei
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	7
Pages of publication	3471
a	10.3476 ± 0.0016 Å
b	21.312 ± 0.003 Å
c	9.2867 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2048 ± 0.5 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	4030917.cif
178488	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09.	4030917.cif
134705	2015-04-04	cif/ Adding structures of 4030917 via cif-deposit CGI script.	4030917.cif