Crystallography Open Database

Information card for entry 7229762

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Structure parameters

Formula	C25 H22 Br N O4 S
Calculated formula	C25 H22 Br N O4 S
SMILES	N1([C@@H]([C@@H](c2cc(ccc12)Br)CC(=O)c1ccccc1)C(=O)C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Asymmetric synthesis of 2,3-disubstituted indolines via an organocatalytic intramolecular Michael addition
Authors of publication	Lee, Jusung; Ko, Kwang Min; Kim, Sung-Gon
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	89
Pages of publication	56457
a	10.3185 ± 0.0009 Å
b	14.666 ± 0.0011 Å
c	14.863 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2249.2 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0415
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229762.cif
287876	2023-11-30	cif/ Removed multiple data items with misspelt data names since the same information is already conveyed using proper data items.	7229762.cif
204309	2017-12-16	cif/ Adding structures of 7229762 via cif-deposit CGI script.	7229762.cif