Crystallography Open Database

Information card for entry 1555197

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Structure parameters

Formula	C22 H34 N4 O9
Calculated formula	C22 H34 N4 O9
SMILES	C1CC[C@@]2(C(=O)N[C@@]3(C(=O)N2)CCCN(C(=O)/C=C(\C)CCO)O3)ON1C(=O)/C=C(/CCO)C.O.C1CC[C@]2(C(=O)N[C@]3(C(=O)N2)CCCN(C(=O)/C=C(\C)CCO)O3)ON1C(=O)/C=C(/CCO)C.O
Title of publication	(+)- and (-)-Pestaloxazine A, a Pair of Antiviral Enantiomeric Alkaloid Dimers with a Symmetric Spiro[oxazinane-piperazinedione] Skeleton from Pestalotiopsis sp.
Authors of publication	Jia, Yan-Lai; Wei, Mei-Yan; Chen, Hai-Yan; Guan, Fei-Fei; Wang, Chang-Yun; Shao, Chang-Lun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4216 - 4219
a	9.7492 ± 0.0019 Å
b	10.793 ± 0.002 Å
c	12.316 ± 0.003 Å
α	106.75 ± 0.03°
β	97.22 ± 0.03°
γ	95.45 ± 0.03°
Cell volume	1219.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0756
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555197.cif
238384	2019-11-24	cif/ Adding structures of 1555197 via cif-deposit CGI script.	1555197.cif