Crystallography Open Database

Information card for entry 1543115

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Structure parameters

Formula	C8 H9 N O4
Calculated formula	C8 H9 N O4
SMILES	N12C[C@@H]3C(=O)OC[C@@H]3[C@H]2COC1=O.N12C[C@H]3C(=O)OC[C@H]3[C@@H]2COC1=O
Title of publication	Synthesis of the BCD Tricyclic Core of Densanins A and B.
Authors of publication	Shi, Shan; Shi, HongWei; Li, JianLong; Li, Fei; Chen, Lei; Zhang, Chao; Huang, ZhiYan; Zhao, Na; Li, Nan; Yang, Jun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1949 - 1951
a	8.814 ± 0.006 Å
b	10.352 ± 0.007 Å
c	8.529 ± 0.006 Å
α	90°
β	97.784 ± 0.01°
γ	90°
Cell volume	771 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543115.cif
184998	2016-08-05	cif/ Updating files of 1543115 Original log message: Adding full bibliography for 1543115.cif.	1543115.cif
182124	2016-04-15	cif/ Adding structures of 1543115 via cif-deposit CGI script.	1543115.cif