Crystallography Open Database

Information card for entry 8107331

Preview

Coordinates	8107331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N O5 S
Calculated formula	C26 H21 N O5 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@H](OC(=O)c2cc3ccccc3cc2)[C@H]1O)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@@H](OC(=O)c2cc3ccccc3cc2)[C@@H]1O)c1ccc(cc1)C
Title of publication	Crystal structure of 2-hydroxy-1-tosylindolin-3-yl- 2-naphthoate, C26H21N1S1O5
Authors of publication	Zhang, Zhenguo; Yuan, Changchun; Xun, Miao-Miao; Fu, Kai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1193 - 1194
a	7.623 ± 0.003 Å
b	25.617 ± 0.012 Å
c	11.775 ± 0.005 Å
α	90°
β	100.073 ± 0.008°
γ	90°
Cell volume	2264 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
284426 (current)	2023-06-09	cif/ Adding structures of 8107331 via cif-deposit CGI script.	8107331.cif