Crystallography Open Database

Information card for entry 4514012

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Structure parameters

Formula	C28 H27 N3 O8 S2
Calculated formula	C28 H27 N3 O8 S2
SMILES	S(=O)(=O)(N1C[C@@H]([C@@]2(N(=O)=O)c3c(cccc3N(S(=O)(=O)c3ccc(cc3)C)[C@@H]12)C(=O)OC)C=C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]([C@]2(N(=O)=O)c3c(cccc3N(S(=O)(=O)c3ccc(cc3)C)[C@H]12)C(=O)OC)C=C)c1ccc(cc1)C
Title of publication	The Diastereoselective Synthesis of Pyrroloindolines by Pd-Catalyzed Dearomative Cycloaddition of 1-Tosyl-2-vinylaziridine to 3-Nitroindoles
Authors of publication	Rivinoja, Daniel J.; Gee, Yi Sing; Gardiner, Michael G.; Ryan, John H.; Hyland, Christopher J. T.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	2
Pages of publication	1053
a	16.946 ± 0.003 Å
b	13.855 ± 0.003 Å
c	12.2464 ± 0.0014 Å
α	90°
β	100.543 ± 0.011°
γ	90°
Cell volume	2826.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514012.cif
191227	2017-02-03	cif/ Adding structures of 4514012 via cif-deposit CGI script.	4514012.cif