Crystallography Open Database

Information card for entry 1507017

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Structure parameters

Formula	C5 H4 N4 O2
Calculated formula	C5 H4 N4 O2
SMILES	n12c(NC(=O)NC1=O)cnc2
Title of publication	Mannich-type C-nucleosidations in the 5,8-diaza-7,9-dicarba-purine family.
Authors of publication	Han, Bo; Jaun, Bernhard; Krishnamurthy, Ramanarayanan; Eschenmoser, Albert
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	21
Pages of publication	3691 - 3694
a	6.7316 ± 0.0003 Å
b	6.8747 ± 0.0004 Å
c	7.3778 ± 0.0004 Å
α	97.952 ± 0.002°
β	111.418 ± 0.002°
γ	109.334 ± 0.002°
Cell volume	286.57 ± 0.03 Å³
Cell temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507017.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507017.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507017.cif
51614	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507017 via cif-deposit CGI script.	1507017.cif