Crystallography Open Database

Information card for entry 1554272

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Structure parameters

Formula	C74 H90 Cl12 O24
Calculated formula	C74 H90 Cl12 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(C(=O)O[C@H]([C@@]3(CC1)C)c1ccoc1)C1=C3[C@@](CC[C@@H]4[C@]5(C)[C@@H]([C@@H](O)C(=O)OC)[C@]6(C[C@]5(OC(=O)C(C)C)[C@](C(=C34)O)(O)[C@H]6OC(=O)C(C)C)C)([C@H](c3cocc3)OC1=O)C)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	15.8696 ± 0.0006 Å
b	16.1185 ± 0.0005 Å
c	32.0556 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8199.6 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0957
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1554272.cif
237081	2019-11-24	cif/ Adding structures of 1554269, 1554270, 1554271, 1554272, 1554273, 1554274, 1554275 via cif-deposit CGI script.	1554272.cif