Crystallography Open Database

Information card for entry 7157565

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Structure parameters

Formula	C11 H20 Cl2 N4 O4
Calculated formula	C11 H20 Cl2 N4 O4
SMILES	[C@@H]1([C@H]([C@@H]([C@@H]([NH2+]1)CN1C=C(C(=O)NC1=O)C)O)O)C[NH3+].[Cl-].[Cl-]
Title of publication	Synthesis of novel homoazanucleosides and their peptidyl analogs.
Authors of publication	Salunke, Rahul Vilas; Mishra, Pawan Kumar; Sanghvi, Yogesh S.; Ramesh, Namakkal G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	29
Pages of publication	5639 - 5651
a	5.4636 ± 0.001 Å
b	15.231 ± 0.003 Å
c	18.032 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1500.6 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157565.cif
255077	2020-08-06	cif/ Updating files of 7157564, 7157565 Original log message: Adding full bibliography for 7157564--7157565.cif.	7157565.cif
253654	2020-07-02	cif/ Adding structures of 7157564, 7157565 via cif-deposit CGI script.	7157565.cif