Crystallography Open Database

Information card for entry 1540613

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Structure parameters

Formula	C20 H22 O4
Calculated formula	C20 H22 O4
SMILES	O(C(=O)c1c(O)ccc2[C@H]3C=C[C@H]4CCCC(=O)[C@@H]4[C@H]3CCc12)C.O(C(=O)c1c(O)ccc2[C@@H]3C=C[C@@H]4CCCC(=O)[C@H]4[C@@H]3CCc12)C
Title of publication	A Domino Diels-Alder Approach toward the Tetracyclic Nicandrenone Framework.
Authors of publication	Mackay, Emily G.; Nörret, Marck; Wong, Leon S.-M.; Louis, Ignace; Lawrence, Andrew L.; Willis, Anthony C.; Sherburn, Michael S.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5517 - 5519
a	14.271 ± 0.002 Å
b	7.3032 ± 0.001 Å
c	15.87 ± 0.002 Å
α	90°
β	97.862 ± 0.007°
γ	90°
Cell volume	1638.5 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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 all reflections	0.1808
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for all reflections	0.2255
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.2255
Goodness-of-fit parameter for all reflections included in the refinement	0.9869
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.	1540613.cif
170763	2015-12-06	cif/ Adding structures of 1540613 via cif-deposit CGI script.	1540613.cif