Crystallography Open Database

Information card for entry 7220686

7220685 << 7220686 >> 7220687

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Structure parameters

Formula	C12 H12 N4 O2
Calculated formula	C12 H12 N4 O2
SMILES	O1[C@H](C([C@]2([C@@H]([C@@]1(OC2=N)C)C)C#N)(C#N)C#N)C.O1[C@@H](C([C@@]2([C@H]([C@]1(OC2=N)C)C)C#N)(C#N)C#N)C
Title of publication	Glycine catalyzed diastereoselective domino-synthesis of 6-imino-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitriles in water
Authors of publication	Ershov, O. V.; Ievlev, M. Yu.; Tafeenko, V. A.; Nasakin, O. E.
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	4234
a	7.534 ± 0.003 Å
b	10.682 ± 0.004 Å
c	16.411 ± 0.005 Å
α	90°
β	102.32 ± 0.03°
γ	90°
Cell volume	1290.3 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220686.cif
153241	2015-08-08	cif/ Updating files of 7220686 Original log message: Adding full bibliography for 7220686.cif.	7220686.cif
138261	2015-06-05	cif/ Adding structures of 7220686 via cif-deposit CGI script.	7220686.cif