Crystallography Open Database

Information card for entry 1545574

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Structure parameters

Formula	C11 H15 N O4
Calculated formula	C11 H15 N O4
SMILES	N12C(=O)OC[C@@H]1[C@]([C@@H](C2)C=C)(C)C(=O)OC
Title of publication	Synthesis of the ABC Tricyclic System of Daphnicyclidin A.
Authors of publication	Li, Jian Long; Shi, Hong Wei; Wang, Qi; Chai, Yong Hai; Yang, Jun
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1497 - 1499
a	7.0297 ± 0.0016 Å
b	10.925 ± 0.003 Å
c	15.255 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1171.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0393
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1545574.cif
196189	2017-05-05	cif/ Updating files of 1545574, 1545575 Original log message: Adding full bibliography for 1545574--1545575.cif.	1545574.cif
194275	2017-03-16	cif/ Adding structures of 1545574 via cif-deposit CGI script.	1545574.cif