Crystallography Open Database

Information card for entry 7240541

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Coordinates	7240541.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	carbocyclic nucleoside
Chemical name	(1S,2R,3R,5R)-5-(4-amino-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylenecyclopentane-1,2-diol
Formula	C14 H17 Cl N4 O3
Calculated formula	C14 H17 Cl N4 O3
Title of publication	Synthesis and anti-HBV activity of carbocyclic nucleoside hybrids with salient features of entecavir and aristeromycin
Authors of publication	Samunuri, Ramakrishnamraju; Toyama, Masaaki; Pallaka, Renuka Sivasankar; Neeladri, Seshubabu; Jha, Ashok Kumar; Baba, Masanori; Bal, Chandralata
Journal of publication	RSC Medicinal Chemistry
Year of publication	2020
a	8.6168 ± 0.0004 Å
b	6.7974 ± 0.0003 Å
c	13.2395 ± 0.0005 Å
α	90°
β	99.344 ± 0.004°
γ	90°
Cell volume	765.17 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
252079 (current)	2020-05-16	cif/ Adding structures of 7240541 via cif-deposit CGI script.	7240541.cif