Crystallography Open Database

Information card for entry 7117847

Preview

Structure parameters

Formula	C74 H80 F2 N4 O12 S4
Calculated formula	C74 H80 F2 N4 O12 S4
SMILES	S(=O)(=O)(OC[C@@H](N(S(=O)C(C)(C)C)Cc1ccccc1)C[C@@]1([C@]2(C[C@H](N(S(=O)C(C)(C)C)Cc3ccccc3)COS(=O)(=O)c3ccc(F)cc3)c3c(N(C2=O)Cc2ccccc2)cccc3)c2ccccc2N(C1=O)Cc1ccccc1)c1ccc(F)cc1.O(C(=O)C)CC
Title of publication	Copper catalyzed sequential arylation-oxidative dimerization of o-haloanilides: synthesis of dimeric HPI alkaloids
Authors of publication	Xianfu Shen; Yongyun Zhou; Yongkai Xi; Jingfeng Zhao; Hongbin Zhang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14873
a	10.1404 ± 0.0009 Å
b	25.087 ± 0.002 Å
c	27.663 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7037.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0596
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117847.cif
158307	2015-09-25	cif/ Adding structures of 7117847 via cif-deposit CGI script.	7117847.cif