Crystallography Open Database

Information card for entry 1554273

Preview

Coordinates	1554273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77.37 H93.1 N4 O24
Calculated formula	C77.364 H93.132 N4 O24
SMILES	[C@]12([C@@]3([C@H]([C@@]([C@@H]([C@]1([C@@H]1C(=C4[C@@]([C@H](c5cocc5)OC(=O)C\4=C/4C5=C6[C@@H]([C@]7([C@]8([C@@]([C@H]([C@]([C@@H]7[C@@H](O)C(=O)OC)(C)C8)OC(=O)C(C)C)(O)C6=O)OC(=O)C(C)C)C)CC[C@]5([C@H](c5cocc5)OC4=O)C)(C)CC1)C3=O)C)[C@@H](O)C(=O)OC)(C2)C)OC(=O)C(C)C)O)OC(=O)C(C)C.N#CC.N#CC.N#CC.N#CC
Title of publication	Scaffold diversity-oriented synthesis of limonoid dimers: discovery of an axially chiral agent within vivoanti-breast cancer activity
Authors of publication	Li, Wan-Shan; Yang, Yang; Liu, Jun-Jun; Shen, Li; Shi, Zhi; Wu, Jun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	7
Pages of publication	1079
a	10.54064 ± 0.00016 Å
b	14.6009 ± 0.0003 Å
c	14.9312 ± 0.0002 Å
α	62.0192 ± 0.0018°
β	84.9082 ± 0.0013°
γ	68.8864 ± 0.0016°
Cell volume	1884.1 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237081 (current)	2019-11-24	cif/ Adding structures of 1554269, 1554270, 1554271, 1554272, 1554273, 1554274, 1554275 via cif-deposit CGI script.	1554273.cif