Crystallography Open Database

Information card for entry 7153350

Preview

Coordinates	7153350.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Methyl-4,5-dihydro-6H-pyrrolo(1,2-a)(1,4)benzodiazepin-6-one
Chemical name	1-Methyl-4,5-dihydro-6H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	O=C1NCc2n(c3c1cccc3)c(cc2)C
Title of publication	Furan ring opening-pyrrole ring closure: a new synthetic route to aryl(heteroaryl)-annulated pyrrolo[1,2-a][1,4]diazepines.
Authors of publication	Butin, Alexander V.; Nevolina, Tatyana A.; Shcherbinin, Vitaly A.; Trushkov, Igor V.; Cheshkov, Dmitry A.; Krapivin, Gennady D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	14
Pages of publication	3316 - 3327
a	6.286 ± 0.001 Å
b	8.661 ± 0.002 Å
c	19.599 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1067 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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
180319 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/33.	7153350.cif
93197	2014-01-12	cif/ Adding structures of 7153350, 7153351 via cif-deposit CGI script.	7153350.cif