Crystallography Open Database

Information card for entry 1519848

1519847 << 1519848 >> 1519849

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Structure parameters

Formula	C12 H14 O3
Calculated formula	C12 H14 O3
SMILES	O1[C@@]23[C@@H](CC(=O)C[C@H]2C)C(=O)C[C@H]1C=C3.O1[C@]23[C@H](CC(=O)C[C@@H]2C)C(=O)C[C@@H]1C=C3
Title of publication	Synthesis of the Tricyclic Ring Structure of Daphnanes via Intramolecular [4 + 3] Cycloaddition/SmI2-Pinacol Coupling.
Authors of publication	Hassan, Ahmed H. E.; Lee, Jae Kyun; Pae, Ae Nim; Min, Sun-Joon; Cho, Yong Seo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2672 - 2675
a	8.8887 ± 0.0009 Å
b	18.4179 ± 0.0018 Å
c	6.9957 ± 0.0007 Å
α	90°
β	115.638 ± 0.002°
γ	90°
Cell volume	1032.52 ± 0.18 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519848.cif
140288	2015-07-05	cif/ Updating files of 1519848, 1519849 Original log message: Adding full bibliography for 1519848--1519849.cif.	1519848.cif
137169	2015-05-22	cif/ Adding structures of 1519848 via cif-deposit CGI script.	1519848.cif