Crystallography Open Database

Information card for entry 1554274

Preview

Coordinates	1554274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H91 N2 O24
Calculated formula	C74 H91 N2 O24
SMILES	[C@@]12([C@]3([C@@H]([C@@]([C@@H]([C@@H](C(=O)OC)O)[C@@]1([C@H]1C(=C3O)C3=C(C4=C5C6=C(O)[C@]7([C@@]8(OC(=O)C(C)C)[C@]([C@@H]6CC[C@]5(C)[C@@H](c5ccoc5)OC4=O)(C)[C@H]([C@H](O)C(=O)OC)[C@](C)(C8)[C@H]7OC(=O)C(C)C)O)C(=O)O[C@@H]([C@]3(CC1)C)c1cocc1)C)(C)C2)O/C(=C(/C)C)[O-])O)OC(=O)C(C)C.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	15.2487 ± 0.0011 Å
b	16.1229 ± 0.0011 Å
c	29.1352 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	7163 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0842
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1554274.cif