Crystallography Open Database

Information card for entry 4031179

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Structure parameters

Common name	AD-314
Formula	C21 H41 N3 O4 Si2
Calculated formula	C21 H41 N3 O4 Si2
SMILES	[Si](O[C@@H]1CN(CC2NC(=O)NC(=O)C=2)C[C@H]1O[Si](C(C)(C)C)(C)C)(C(C)(C)C)(C)C
Title of publication	Hydrogen-Bonding Complexes of 5-Azauracil and Uracil Derivatives in Organic Medium.
Authors of publication	Diez-Martinez, Alba; Kim, Eun-Kyong; Krishnamurthy, Ramanarayanan
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	14
Pages of publication	7066 - 7075
a	6.738 ± 0.0003 Å
b	10.5506 ± 0.0004 Å
c	19.1623 ± 0.0008 Å
α	90°
β	99.501 ± 0.002°
γ	90°
Cell volume	1343.56 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0395
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031179.cif
152880	2015-08-05	cif/ Updating files of 4031179 Original log message: Adding full bibliography for 4031179.cif.	4031179.cif
141448	2015-07-09	cif/ Adding structures of 4031179 via cif-deposit CGI script.	4031179.cif