Crystallography Open Database

Information card for entry 4036202

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Structure parameters

Formula	C28 H27 N3 O
Calculated formula	C28 H27 N3 O
SMILES	n1c2n(c(c1c1ccc(cc1)C)C)c(cn2Cc1ccc(cc1)OC)c1ccc(cc1)C
Title of publication	Ligandless Palladium-Catalyzed Regioselective Direct C-H Arylation of Imidazo[1,2-a]imidazole Derivatives.
Authors of publication	Grosse, Sandrine; Pillard, Christelle; Massip, Stéphane; Marchivie, Mathieu; Jarry, Christian; Bernard, Philippe; Guillaumet, Gérald
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8539 - 8551
a	11.5931 ± 0.0002 Å
b	10.9324 ± 0.0002 Å
c	18.2371 ± 0.0013 Å
α	90°
β	92.902 ± 0.007°
γ	90°
Cell volume	2308.41 ± 0.18 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4036202.cif
234387	2019-11-23	cif/ Adding structures of 4036202 via cif-deposit CGI script.	4036202.cif