Crystallography Open Database

Information card for entry 7058405

Preview

Coordinates	7058405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N5 O3.5
Calculated formula	C8 H12 N5 O3.5
Title of publication	Crystal structures of N6-modified-amino acid related nucleobase analogs (II): hybrid adenine-β-alanine and adenine-GABA molecules
Authors of publication	García-Raso, Angel; Terrón, Angel; López-Zafra, Adela; García-Viada, Andrés; Barta, Agostina; Frontera, Antonio; Lorenzo, Julia; Rodríguez-Calado, Sergi; Vázquez-López, Ezequiel M.; Fiol, Juan J.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	24
Pages of publication	9680
a	28.836 ± 0.002 Å
b	10.533 ± 0.0008 Å
c	7.2981 ± 0.0005 Å
α	90°
β	103.099 ± 0.003°
γ	90°
Cell volume	2159 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0555
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
224683 (current)	2019-11-08	cif/ Updating files of 7058405, 7058406, 7058407, 7058408 Original log message: Adding full bibliography for 7058405--7058408.cif.	7058405.cif
215435	2019-05-23	cif/ Adding structures of 7058405, 7058406, 7058407, 7058408 via cif-deposit CGI script.	7058405.cif