Crystallography Open Database

Information card for entry 2243379

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Structure parameters

Chemical name	(2<i>S</i>,4a<i>R</i>,8a<i>R</i>)-6-Oxo-2,4a,6,8a-tetrahydropyrano[3,2-<i>b</i>]pyran-2-carboxamide
Formula	C9 H9 N O4
Calculated formula	C9 H9 N O4
SMILES	O1C(=O)C=C[C@H]2O[C@@H](C=C[C@@H]12)C(=O)N
Title of publication	Synthesis and crystal structure of (2<i>S</i>,4a<i>R</i>,8a<i>R</i>)-6-oxo-2,4a,6,8a-tetrahydropyrano[3,2-<i>b</i>]pyran-2-carboxamide
Authors of publication	Greene, John; Kopplin, Noa; Roireau, Jack; Bezpalko, Mark; Kassel, Scott; Giuliano, Michael W.; Giuliano, Robert
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	5
Pages of publication	761 - 764
a	4.9279 ± 0.0001 Å
b	10.635 ± 0.0003 Å
c	15.8788 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	832.18 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
251358 (current)	2020-05-01	cif/ hkl/ Adding structures of 2243379 via cif-deposit CGI script.	2243379.cif 2243379.hkl