Crystallography Open Database

Information card for entry 7053818

Preview

Structure parameters

Formula	C11 H12 N2 O2
Calculated formula	C11 H12 N2 O2
SMILES	c1ccn2CCn3cccc3C(=O)c12.O
Title of publication	Synthesis and properties of 5,6-dihydrodipyrrolo[1,2-d;2′,1′-g][1,4]diazepin-11-one
Authors of publication	Johnston, Karen A.; McNab, Hamish
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	8
Pages of publication	1703
a	4.5748 ± 0.0003 Å
b	13.0074 ± 0.0009 Å
c	17.0717 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1015.87 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0842
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for all reflections	0.1841
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053818.cif
180092	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/38.	7053818.cif
96645	2014-01-29	cif/ Adding structures of 7053818, 7053819, 7053820 via cif-deposit CGI script.	7053818.cif