Crystallography Open Database

Information card for entry 1550133

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Structure parameters

Formula	C24 H32 O8
Calculated formula	C24 H32 O8
SMILES	O(C)C(=O)[C@@H]1[C@H]2OCCOC2=C2[C@]3(C)[C@H]1[C@H](OC)O[C@@H]3C[C@@H](C(=C)C)[C@H]2C1=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	7.4736 ± 0.0001 Å
b	20.0163 ± 0.0002 Å
c	8.2616 ± 0.0001 Å
α	90°
β	113.345 ± 0.002°
γ	90°
Cell volume	1134.71 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0408
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1550133.cif
211694	2018-10-30	cif/ Adding structures of 1550131, 1550132, 1550133, 1550134, 1550135, 1550136 via cif-deposit CGI script.	1550133.cif