Crystallography Open Database

Information card for entry 7223937

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Structure parameters

Formula	C25 H20 N2 O2 S
Calculated formula	C25 H20 N2 O2 S
SMILES	S1c2n(C)c3ccccc3c2[C@@H](c2ccccc2)[C@@H](NC(=O)c2ccccc2)C1=O.S1c2n(C)c3ccccc3c2[C@H](c2ccccc2)[C@H](NC(=O)c2ccccc2)C1=O
Title of publication	Organocatalyzed enantioselective [3+3] annulation for the direct synthesis of conformationally constrained cyclic tryptophan derivatives
Authors of publication	Wu, Lulu; Zheng, Yin; Wang, Youming; ZHOU, Zhenghong
Journal of publication	RSC Adv.
Year of publication	2016
a	19.897 ± 0.004 Å
b	12.667 ± 0.003 Å
c	8.4207 ± 0.0017 Å
α	90°
β	108.18 ± 0.03°
γ	90°
Cell volume	2016.4 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0405
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	7223937.cif
174573	2016-01-19	cif/ Adding structures of 7223937 via cif-deposit CGI script.	7223937.cif