Crystallography Open Database

Information card for entry 7238988

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Coordinates	7238988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 N9 O8
Calculated formula	C19 H25 N9 O8
Title of publication	Watson‒Crick and Hoogsteen tri-base pairing: a co-crystal structure of a 2 : 1 complex of 6-isopropyluracil and adenine nucleobases
Authors of publication	Radhakrishnan, K.; Burgula, Laxmi Narayana; Kundu, Lal Mohan
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	20
Pages of publication	7282
a	10.8173 ± 0.0019 Å
b	11.0856 ± 0.0019 Å
c	13.235 ± 0.002 Å
α	89.971 ± 0.01°
β	69.525 ± 0.01°
γ	63.586 ± 0.011°
Cell volume	1308.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	0.892
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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