Crystallography Open Database

Information card for entry 1540612

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Structure parameters

Formula	C20 H22 O4
Calculated formula	C20 H22 O4
SMILES	O=C1CCC[C@@H]2[C@H]1[C@H]1CCc3c(C(=O)OC)c(O)ccc3[C@@H]1C=C2.O=C1CCC[C@H]2[C@@H]1[C@@H]1CCc3c(C(=O)OC)c(O)ccc3[C@H]1C=C2
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	8.1446 ± 0.0001 Å
b	8.8894 ± 0.0002 Å
c	22.8882 ± 0.0004 Å
α	90°
β	97.4066 ± 0.0012°
γ	90°
Cell volume	1643.29 ± 0.05 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for all reflections	0.1157
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	1540612.cif
170762	2015-12-06	cif/ Adding structures of 1540612 via cif-deposit CGI script.	1540612.cif