Crystallography Open Database

Information card for entry 4507244

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Structure parameters

Formula	C12 H15 N7 O2
Calculated formula	C12 H15 N7 O2
Title of publication	Hoogsteen–Watson–Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing
Authors of publication	Jarzembska, Katarzyna N.; Goral, Anna M.; Gajda, Roman; Dominiak, Paulina M.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	239
a	8.2688 ± 0.0003 Å
b	6.3458 ± 0.0002 Å
c	12.8427 ± 0.0004 Å
α	90°
β	106.785 ± 0.0007°
γ	90°
Cell volume	645.17 ± 0.04 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0151
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for significantly intense reflections	0.0207
Weighted residual factors for all reflections included in the refinement	0.0207
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507244.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4507244.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507244.cif
73864	2013-02-21	cif/ Adding structures of 4507244 via cif-deposit CGI script.	4507244.cif