Crystallography Open Database

Information card for entry 7245294

Preview

Coordinates	7245294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O6
Calculated formula	C16 H21 N O6
SMILES	O=C(OC)[C@@H]1[C@]23O[C@@H]([C@@H]1C(=O)OC)[C@@H]1[C@@H]4O[C@](CNC2)([C@H]31)CC4.O=C(OC)[C@H]1[C@@]23O[C@H]([C@H]1C(=O)OC)[C@H]1[C@H]4O[C@@](CNC2)([C@@H]31)CC4
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	8.2376 ± 0.0005 Å
b	18.954 ± 0.0012 Å
c	19.6823 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3073.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	7245294.cif