Crystallography Open Database

Information card for entry 1554374

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Structure parameters

Formula	C23 H31 N O2 S
Calculated formula	C23 H31 N O2 S
SMILES	S(=O)(=O)(N1C[C@@H]2C=C[C@@H](/C(=C/C3CCCCC3)[C@@H]2C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2C=C[C@H](/C(=C/C3CCCCC3)[C@H]2C1)C)c1ccc(cc1)C
Title of publication	Rhodium-catalyzed highly diastereoselective intramolecular [4 + 2] cycloaddition of 1,3-disubstituted allene-1,3-dienes
Authors of publication	Han, Yulin; Ma, Shengming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	18
Pages of publication	2680
a	6.812 ± 0.005 Å
b	11.371 ± 0.008 Å
c	13.441 ± 0.009 Å
α	80.287 ± 0.013°
β	84.84 ± 0.013°
γ	77.986 ± 0.012°
Cell volume	1002.1 ± 1.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
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.	1554374.cif
237171	2019-11-24	cif/ Adding structures of 1554374, 1554375, 1554376 via cif-deposit CGI script.	1554374.cif