Crystallography Open Database

Information card for entry 7245296

Preview

Coordinates	7245296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O7
Calculated formula	C16 H17 N O7
SMILES	O=C(OC)C1=C([C@H]2O[C@]31CNC[C@@]14O[C@H]([C@H]2[C@H]34)[C@H]2O[C@@H]12)C(=O)OC.O=C(OC)C1=C([C@@H]2O[C@@]31CNC[C@]14O[C@@H]([C@@H]2[C@@H]34)[C@@H]2O[C@H]12)C(=O)OC
Title of publication	Crystal engineering of molecules with through-space α-effect hydrogen bonds: 3a,6:7,9a-diepoxybenzo[de]isoquinolines possessing a free amino group
Authors of publication	Antonova, Alexandra S.; Nikitina, Eugeniya V.; Valchuk, karine S.; Grigoriev , Mikhail; Gomila, Rosa Maria; Frontera, Antonio; Zubkov, Fedor Ivanovich
Journal of publication	CrystEngComm
Year of publication	2022
a	7.7282 ± 0.0007 Å
b	9.9974 ± 0.001 Å
c	19.2246 ± 0.0017 Å
α	83.079 ± 0.004°
β	81.948 ± 0.003°
γ	89.975 ± 0.004°
Cell volume	1459.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
277208 (current)	2022-08-12	cif/ Adding structures of 7245292, 7245293, 7245294, 7245295, 7245296 via cif-deposit CGI script.	7245296.cif