Crystallography Open Database

Information card for entry 4031815

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Structure parameters

Formula	C25 H34 O5
Calculated formula	C25 H34 O5
SMILES	O1C(OCC2(C1)[C@@H]1[C@]3([C@H]([C@H](OCc4ccccc4)OC3)C(=C)CC1)[C@@H](O)CC2)(C)C.O1C(OCC2(C1)[C@H]1[C@@]3([C@@H]([C@@H](OCc4ccccc4)OC3)C(=C)CC1)[C@H](O)CC2)(C)C
Title of publication	Gold-Catalyzed Enantio- and Diastereoselective Syntheses of Left Fragments of Azadirachtin/Meliacarpin-Type Limonoids.
Authors of publication	Shi, Hang; Tan, Ceheng; Zhang, Weibin; Zhang, Zichun; Long, Rong; Gong, Jianxian; Luo, Tuoping; Yang, Zhen
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	751 - 771
a	9.3611 ± 0.0003 Å
b	10.4294 ± 0.0004 Å
c	12.5882 ± 0.0009 Å
α	91.067 ± 0.006°
β	109.523 ± 0.008°
γ	106.48 ± 0.007°
Cell volume	1101.97 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031815.cif
177421	2016-03-04	cif/ Updating files of 4031812, 4031813, 4031814, 4031815, 4031816 Original log message: Adding full bibliography for 4031812--4031816.cif.	4031815.cif
175040	2016-01-26	cif/ Adding structures of 4031815 via cif-deposit CGI script.	4031815.cif