Crystallography Open Database

Information card for entry 1554996

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Structure parameters

Formula	C19 H22 O7
Calculated formula	C19 H22 O7
SMILES	O1[C@@H](O[C@@]23[C@@H]1C[C@H](O[C@@H]2O[C@@H](OC)C3)C#CCO)c1ccc(OC)cc1.O1[C@H](O[C@]23[C@H]1C[C@@H](O[C@H]2O[C@H](OC)C3)C#CCO)c1ccc(OC)cc1
Title of publication	Synthetic Progress toward Azadirachtins. 2. Enantio- and Diastereoselective Synthesis of the Right-Wing Fragment of 11-epi-Azadirachtin I.
Authors of publication	Tan, Ceheng; Chen, Wei; Mu, Xinpeng; Chen, Qi; Gong, Jianxian; Luo, Tuoping; Yang, Zhen
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2338 - 2341
a	6.0808 ± 0.0001 Å
b	23.3393 ± 0.0006 Å
c	12.5225 ± 0.0008 Å
α	90°
β	94.028 ± 0.007°
γ	90°
Cell volume	1772.82 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.2328
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1554996.cif
238260	2019-11-24	cif/ Adding structures of 1554996 via cif-deposit CGI script.	1554996.cif