Crystallography Open Database

Information card for entry 4515763

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Structure parameters

Formula	C27 H28 Cl F N4 O8
Calculated formula	C27 H28 Cl F N4 O8
SMILES	Clc1ccc2N(C(=O)[C@@]3(OC[C@@]4(OC(=O)N[C@]5(C(=O)N(c6c5ccc(F)c6)C)C4)N3C(=O)OC(C)(C)C)c2c1)C.O
Title of publication	Synthesis of Chiral Trispirocyclic Oxindoles via Organic-Base/Au(I)-Catalyzed Sequential Reactions
Authors of publication	Guo, Wengang; Li, Lu; Ding, Qian; Lin, Xiangfeng; Liu, Xianghui; Wang, Kai; Liu, Yan; Fan, Hongjun; Li, Can
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	11
Pages of publication	10180
a	12.2999 ± 0.0013 Å
b	14.3668 ± 0.0016 Å
c	15.8349 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2798.2 ± 0.5 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515763.cif
225888	2019-11-10	cif/ Adding structures of 4515763 via cif-deposit CGI script.	4515763.cif