Crystallography Open Database

Information card for entry 1518695

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Structure parameters

Formula	C36 H33 N3 O4 S2
Calculated formula	C36 H33 N3 O4 S2
SMILES	C1(=N[C@H](CN1c1ccccc1)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.C1(=N[C@@H](CN1c1ccccc1)[C@@H](c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
Title of publication	Diastereoselective Aminooxygenation and Diamination of Alkenes with Amidines by Hypervalent Iodine(III) Reagents.
Authors of publication	Chen, Hui; Kaga, Atsushi; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6136
a	18.5262 ± 0.001 Å
b	9.0722 ± 0.0005 Å
c	18.7024 ± 0.001 Å
α	90°
β	94.6251 ± 0.0019°
γ	90°
Cell volume	3133.1 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0659
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518695.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.	1518695.cif
131305	2015-02-07	cif/ Adding structures of 1518695 via cif-deposit CGI script.	1518695.cif