Crystallography Open Database

Information card for entry 7057566

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Coordinates	7057566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N6 O4
Calculated formula	C9 H12 N6 O4
Title of publication	Crystal structures of N6-modified-aminoacid/peptide nucleobase analogs: hybrid adenine‒glycine and adenine‒glycylglycine molecules
Authors of publication	García-Raso, Angel; Terrón, Angel; Bauzá, Antonio; Frontera, Antonio; Molina, Jhon J.; Vázquez-López, Ezequiel M.; Fiol, Juan J.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	14742
a	4.7539 ± 0.0004 Å
b	11.6942 ± 0.0009 Å
c	10.3125 ± 0.0009 Å
α	90°
β	100.378 ± 0.003°
γ	90°
Cell volume	563.92 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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