Crystallography Open Database

Information card for entry 7120699

7120698 << 7120699 >> 7120700

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Structure parameters

Formula	C24 H19 N O3
Calculated formula	C24 H19 N O3
SMILES	O1[C@]2(Oc3c([C@@H]([C@]41c1c(N(C4=O)C)cccc1)C2)cccc3)c1ccccc1.O1[C@@]2(Oc3c([C@H]([C@@]41c1c(N(C4=O)C)cccc1)C2)cccc3)c1ccccc1
Title of publication	Metal-Free Diastereoselective Construction of Bridged Ketal Spirooxindoles via Michael Addition-Inspired Sequence
Authors of publication	Zhu, Yan-Shuo; Zhou, Jing; Jin, Shao-Jing; Dong, Hua-Hui; Guo, Jiao-Mei; Bai, Xu-Guan; Wang, Qi-Lin; Bu, Zhanwei
Journal of publication	Chem. Commun.
Year of publication	2017
a	9.5595 ± 0.0009 Å
b	9.7636 ± 0.0009 Å
c	10.1483 ± 0.001 Å
α	84.753 ± 0.001°
β	79.207 ± 0.001°
γ	72.889 ± 0.001°
Cell volume	888.59 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	7120699.cif
201156	2017-09-22	cif/ Adding structures of 7120699 via cif-deposit CGI script.	7120699.cif