Crystallography Open Database

Information card for entry 1558286

Preview

Structure parameters

Common name	Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
Formula	C23 H27 N O2
Calculated formula	C23 H27 N O2
SMILES	O1C[C@H]2[C@H]3C=C[C@@H]([C@H]2N2C(=O)[C@@H]4CCCC[C@H]4[C@]12c1ccc(cc1)C)C3.O1C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2N2C(=O)[C@H]4CCCC[C@@H]4[C@@]12c1ccc(cc1)C)C3
Title of publication	X-Ray Structure of a Second Epimer of a Partially Saturated Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
Authors of publication	Sillanpaa, Reijo; Stajer, Geza; Pihlaja, Kalevi
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	84 - 87
a	9.612 ± 0.002 Å
b	16.801 ± 0.004 Å
c	11.549 ± 0.002 Å
α	90°
β	94.06 ± 0.01°
γ	90°
Cell volume	1860.4 ± 0.7 Å³
Ambient diffraction temperature	296 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 significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558286.cif
253090	2020-06-11	cif/ Adding structures of 1558286 via cif-deposit CGI script.	1558286.cif