Crystallography Open Database

Information card for entry 1552650

Preview

Coordinates	1552650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H17 Al N6 O6.5
Calculated formula	C24.5 H17 Al N6 O6.5
SMILES	C1(=O)c2c3cc[nH]c3cc[n]2[Al]23([n]4c(C(=O)O2)c2cc[nH]c2cc4)([n]2c(C(=O)O3)c3cc[nH]c3cc2)O1.CO
Title of publication	Guitarrins A-E and Aluminumguitarrin A: 5-Azaindoles from the Northwestern Pacific Marine Sponge Guitarra fimbriata.
Authors of publication	Guzii, Alla G.; Makarieva, Tatyana N.; Denisenko, Vladimir A.; Gerasimenko, Andrey V.; Udovenko, Anatoly A.; Popov, Roman S.; Dmitrenok, Pavel S.; Golotin, Vasily A.; Fedorov, Sergey N.; Grebnev, Boris B.; Stonik, Valentin A.
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1704 - 1709
a	23.829 ± 0.0017 Å
b	15.5029 ± 0.0009 Å
c	15.0302 ± 0.001 Å
α	90°
β	121.447 ± 0.003°
γ	90°
Cell volume	4736.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1655
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222173 (current)	2019-11-04	cif/ Adding structures of 1552650 via cif-deposit CGI script.	1552650.cif