Crystallography Open Database

Information card for entry 1543722

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Structure parameters

Formula	C30 H38 N2 O6 S
Calculated formula	C30 H38 N2 O6 S
SMILES	S(=O)(=O)(N1C[C@@H]([C@@H]([C@H](C1)c1ccc(cc1C(=O)N1CCCC1)C)C(=O)C)CC(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]([C@H]([C@@H](C1)c1ccc(cc1C(=O)N1CCCC1)C)C(=O)C)CC(=O)OCC)c1ccc(cc1)C
Title of publication	Rh(III)-Catalyzed C-H Bond Addition/Amine-Mediated Cyclization of Bis-Michael Acceptors.
Authors of publication	Potter, Tyler J.; Ellman, Jonathan A.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	3838 - 3841
a	12.6105 ± 0.0009 Å
b	14.074 ± 0.001 Å
c	17.2452 ± 0.0012 Å
α	90°
β	104.291 ± 0.001°
γ	90°
Cell volume	2966 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0525
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1543722.cif
187955	2016-11-06	cif/ Updating files of 1543722 Original log message: Adding full bibliography for 1543722.cif.	1543722.cif
184590	2016-07-22	cif/ Adding structures of 1543722 via cif-deposit CGI script.	1543722.cif