Crystallography Open Database

Information card for entry 2012579

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Structure parameters

Common name	9-(2-deoxy-α-D-ribofuranosyl)-5-aza-7-deazaguanine
Chemical name	2-amino-8-(2-deoxy-α-D-erythro-pentofuranosyl) -8H-imidazo[1,2-a][1,3,5]triazin-4-one monohydrate
Formula	C10 H15 N5 O5
Calculated formula	C10 H15 N5 O5
SMILES	n1c(N)nc2n(c1=O)cc[n]2[C@@H]1C[C@H](O)[C@H](O1)CO.O
Title of publication	The α-<small>D</small> anomer of 5-aza-7-deaza-2'-deoxyguanosine
Authors of publication	Seela, Frank; Rosemeyer, Helmut; Melenewski, Alexander; Heithoff, Eva-Maria; Eickmeier, Henning; Reuter, Hans
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	o142 - o144
a	8.5397 ± 0.0014 Å
b	7.1025 ± 0.0014 Å
c	10.7187 ± 0.0016 Å
α	90°
β	107.46 ± 0.013°
γ	90°
Cell volume	620.17 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0319
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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