Crystallography Open Database

Information card for entry 4027144

Preview

Coordinates	4027144.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2R,4S)-4-benzyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydro -5H-pyrido[1',2':1,2]imidazo[4,5-d][1,3]diazepin-5-one
Chemical name	(2R,4S)-4-benzyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydro -5H-pyrido[1',2':1,2]imidazo[4,5-d][1,3]diazepin-5-one
Formula	C23.5 H20 Cl N5 O3
Calculated formula	C23 H19 N5 O3
SMILES	N1[C@@H](N[C@H](C(=O)c2n3ccccc3nc12)Cc1ccccc1)c1ccc(cc1)N(=O)=O
Title of publication	Selective C-Acylation of 2-Aminoimidazo[1,2-a]pyridine: Application to the Synthesis of Imidazopyridine-Fused [1,3]Diazepinones
Authors of publication	Nicolas Masurier; Roberta Aruta; Vincent Gaumet; Séverine Denoyelle; Emmanuel Moreau; Vincent Lisowski; Jean Martinez; Ludovic T. Maillard
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3679 - 3685
a	22.038 ± 0.002 Å
b	7.2524 ± 0.0006 Å
c	13.9045 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2222.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.2567
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027144.cif
81212	2013-04-14	cif/ Adding structures of 4027144 via cif-deposit CGI script.	4027144.cif