Crystallography Open Database

Information card for entry 7222970

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Structure parameters

Formula	C17 H15 N3 O5
Calculated formula	C17 H15 N3 O5
SMILES	O1C2N(C(=O)N(C(=O)C=2[C@@](C(=O)OC)(C#N)[C@H]1c1ccccc1)C)C.O1C2N(C(=O)N(C(=O)C=2[C@](C(=O)OC)(C#N)[C@@H]1c1ccccc1)C)C
Title of publication	Stereoselective synthesis of medicinally relevant furo[2,3-d]pyrimidine framework by thermal rearrangement of spirocyclic barbiturates
Authors of publication	Vereshchagin, Anatoly N.; Elinson, Michail N.; Dorofeeva, Evgeniya O.; Sokolova, Olga O.; Bushmarinov, Ivan S.; Egorov, Michail N.
Journal of publication	RSC Adv.
Year of publication	2015
a	26.589 ± 0.004 Å
b	32.239 ± 0.005 Å
c	7.3315 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6284.6 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
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.	7222970.cif
169175	2015-10-15	cif/ Adding structures of 7222970 via cif-deposit CGI script.	7222970.cif