Crystallography Open Database

Information card for entry 1555552

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Structure parameters

Formula	C8 H9 Cl N4 O
Calculated formula	C8 H9 Cl N4 O
SMILES	Clc1ncnc2n([C@@H](CO)C)cnc12
Title of publication	Asymmetric Hydrogenation of α-Purine Nucleobase-Substituted Acrylates with Rhodium Diphosphine Complexes: Access to Tenofovir Analogues.
Authors of publication	Sun, Huan-Li; Chen, Fei; Xie, Ming-Sheng; Guo, Hai-Ming; Qu, Gui-Rong; He, Yan-Mei; Fan, Qing-Hua
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2260 - 2263
a	15.3345 ± 0.0015 Å
b	17.4841 ± 0.0018 Å
c	6.9026 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1850.7 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555552.cif
238888	2019-11-24	cif/ Adding structures of 1555552 via cif-deposit CGI script.	1555552.cif