Crystallography Open Database

Information card for entry 2015635

2015634 << 2015635 >> 2015636

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Structure parameters

Chemical name	9-(1,3-Anhydro-β-D-psicofuranosyl)adenine
Formula	C11 H13 N5 O4
Calculated formula	C11 H13 N5 O4
SMILES	n1cnc2c(c1N)ncn2[C@@]12CO[C@@H]1[C@H](O)[C@H](O2)CO
Title of publication	9-(1,3-Anhydro-β-<small>D</small>-psicofuranosyl)adenine
Authors of publication	Roivainen, Jarkko; Reuter, Hans; Mikhailopulo, Igor A.; Eickmeier, Henning
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	11
Pages of publication	o659 - o660
a	5.4154 ± 0.0005 Å
b	9.8941 ± 0.0008 Å
c	11.4431 ± 0.0012 Å
α	90°
β	94.97 ± 0.014°
γ	90°
Cell volume	610.82 ± 0.1 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	0.0481
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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