Crystallography Open Database

Information card for entry 1503484

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Structure parameters

Formula	C21 H30 N2 O4
Calculated formula	C21 H30 N2 O4
SMILES	C[C@@H]1CCCC[C@]21[C@@H]([C@@H]([C@@H]([C@H](O2)C)C)NC(=O)c1ccc(cc1)N(=O)=O)C
Title of publication	The Prins reaction using ketones: rationalization and application toward the synthesis of the portentol skeleton.
Authors of publication	Jacolot, Maiwenn; Jean, Mickael; Levoin, Nicolas; van de Weghe, Pierre
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	58 - 61
a	12.57 ± 0.003 Å
b	12.57 Å
c	23.061 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	3155.6 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503484.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503484.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503484.cif
37863	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503484 via cif-deposit CGI script.	1503484.cif