Crystallography Open Database

Information card for entry 4129369

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Structure parameters

Formula	C23 H26 N2 O4 S2
Calculated formula	C23 H26 N2 O4 S2
SMILES	S(=O)(=O)(N1C[C@@H]2C=C[C@@H](N(S(=O)(=O)c3ccc(cc3)C)C=C2C1)C)c1ccc(cc1)C
Title of publication	Transfer of chirality in the rhodium-catalyzed intramolecular formal hetero-[5 + 2] cycloaddition of vinyl aziridines and alkynes: stereoselective synthesis of fused azepine derivatives.
Authors of publication	Feng, Jian-Jun; Lin, Tao-Yan; Wu, Hai-Hong; Zhang, Junliang
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	11
Pages of publication	3787 - 3790
a	8.4926 ± 0.0004 Å
b	15.1772 ± 0.0008 Å
c	21.5393 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2776.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129369.cif
240096	2019-11-25	cif/ Adding structures of 4129369 via cif-deposit CGI script.	4129369.cif