Crystallography Open Database

Information card for entry 7120831

7120830 << 7120831 >> 7120832

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Structure parameters

Formula	C24 H22 N2 O6 S
Calculated formula	C24 H22 N2 O6 S
SMILES	S(=O)(=O)(c1ccc(N(=O)=O)cc1)N1C(=O)[C@](c2cc(OC)ccc12)(C)[C@H](C)c1ccccc1
Title of publication	Diastereo- and enantioselective phase-transfer alkylation of 3-substituted oxindoles with racemic secondary alkyl halides
Authors of publication	Ohmatsu, Kohsuke; Furukawa, Yukino; Kiyokawa, Mari; Ooi, Takashi
Journal of publication	Chem. Commun.
Year of publication	2017
a	12.8 ± 0.003 Å
b	7.0766 ± 0.0013 Å
c	13.621 ± 0.003 Å
α	90°
β	116.294 ± 0.003°
γ	90°
Cell volume	1106.1 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120831.cif
202363	2017-10-27	cif/ Adding structures of 7120831 via cif-deposit CGI script.	7120831.cif