Crystallography Open Database

Information card for entry 1558947

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Structure parameters

Common name	Pentacyclic 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 Partially Saturated Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
Authors of publication	Stajer, Geza; Sillanpaa, Reijo; Pihlaja, Kalevi
Journal of publication	Acta Chemica Scandinavica
Year of publication	1993
Journal volume	47
Pages of publication	482 - 485
a	9.471 ± 0.005 Å
b	11.851 ± 0.004 Å
c	9.385 ± 0.004 Å
α	107.84 ± 0.03°
β	108.94 ± 0.04°
γ	91.75 ± 0.04°
Cell volume	938.5 ± 0.8 Å³
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.054
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.	1558947.cif
255775	2020-09-01	cif/ Adding structures of 1558947 via cif-deposit CGI script.	1558947.cif