Crystallography Open Database

Information card for entry 7245295

Preview

Coordinates	7245295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	O=C1N(C(=O)[C@H]2[C@@H]1[C@H]1O[C@]32CNC[C@@]24O[C@@H](C=C2)[C@H]1[C@H]34)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1[C@@H]1O[C@@]32CNC[C@]24O[C@H](C=C2)[C@@H]1[C@@H]34)c1ccccc1
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	9.4849 ± 0.001 Å
b	8.8446 ± 0.0009 Å
c	19.102 ± 0.002 Å
α	90°
β	95.807 ± 0.004°
γ	90°
Cell volume	1594.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1071
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7245295.cif