Crystallography Open Database

Information card for entry 1550136

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Structure parameters

Formula	C18 H24 O5
Calculated formula	C18 H24 O5
SMILES	O1C(=COCC1)[C@H]1C(=C(C)[C@H](O)C[C@H]1C(=C)C)C1=COCCO1
Title of publication	A Copper-Catalyzed Double Coupling Enables a 3-Step Synthesis of the Quassinoid Core Architecture
Authors of publication	Condakes, Matthew; Rosen, Rachel; Harwood, Stephen; Maimone, Thomas
Journal of publication	Chemical Science
Year of publication	2019
a	8.032 ± 0.0003 Å
b	6.3518 ± 0.0002 Å
c	16.1371 ± 0.0006 Å
α	90°
β	93.7797 ± 0.0015°
γ	90°
Cell volume	821.49 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.0956
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1550136.cif
211694	2018-10-30	cif/ Adding structures of 1550131, 1550132, 1550133, 1550134, 1550135, 1550136 via cif-deposit CGI script.	1550136.cif