Crystallography Open Database

Information card for entry 7158000

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Structure parameters

Formula	C26 H37 N O6
Calculated formula	C26 H37 N O6
SMILES	O(C(C)(C)C)C(=O)C1([C@@]2(Nc3ccccc13)[C@H](C(=O)OC)CC[C@@H](C)C2)C(=O)OC(C)(C)C
Title of publication	Lewis acid mediated cyclization: synthesis of 2 spirocyclohexylindolines.
Authors of publication	Kong, Xiang-Kai; Xiong, Zhi-Min; Zhi, Xiang; Meng, Xue-Ling; Zhao, Jing-Feng; Chen, Wen; Zhang, Hongbin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	18
Pages of publication	4043 - 4047
a	10.5703 ± 0.0002 Å
b	18.2177 ± 0.0004 Å
c	13.5717 ± 0.0003 Å
α	90°
β	98.191 ± 0.001°
γ	90°
Cell volume	2586.79 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7158000.cif
266173	2021-06-05	cif/ Updating files of 7157995, 7157996, 7157997, 7157998, 7157999, 7158000, 7158001 Original log message: Adding full bibliography for 7157995--7158001.cif.	7158000.cif
263480	2021-03-31	cif/ Adding structures of 7157995, 7157996, 7157997, 7157998, 7157999, 7158000, 7158001 via cif-deposit CGI script.	7158000.cif