Crystallography Open Database

Information card for entry 1555405

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Structure parameters

Formula	C23 H22 Cl N O4
Calculated formula	C23 H22 Cl N O4
SMILES	c1(ccc(cc1)[C@@H]1[C@H]2[C@@H]([C@H](C(=O)OC)N1)C(=O)[C@](C2=O)(C)Cc1ccccc1)Cl
Title of publication	Silver(I)-Catalyzed Enantioselective Desymmetrization of Cyclopentenediones: Access to Highly Functionalized Bicyclic Pyrrolidines.
Authors of publication	Liu, Hua-Chao; Liu, Kang; Xue, Zhi-Yong; He, Zhao-Lin; Wang, Chun-Jiang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5440 - 5443
a	25.273 ± 0.003 Å
b	6.4369 ± 0.0009 Å
c	12.9596 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2108.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555405.cif
238622	2019-11-24	cif/ Adding structures of 1555405 via cif-deposit CGI script.	1555405.cif