Crystallography Open Database

Information card for entry 4035142

Preview

Coordinates	4035142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H29 N O7
Calculated formula	C24 H29 N O7
SMILES	O([C@@H]1[C@H]2[C@@H]([C@H](O)[C@H]3OC(O[C@@]13COCOC)(C)C)[C@@H]1C[C@H]2C=C1)C(=O)c1ccc(N)cc1.O([C@H]1[C@@H]2[C@H]([C@@H](O)[C@@H]3OC(O[C@]13COCOC)(C)C)[C@H]1C[C@@H]2C=C1)C(=O)c1ccc(N)cc1
Title of publication	Synthesis of the Polyoxygenated Cyclohexanoid Core of Bioactive Glycosides Xylosmin and Flacourtosides E and F.
Authors of publication	Modugu, Nagi Reddy; Mehta, Goverdhan
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10573 - 10579
a	10.666 ± 0.0004 Å
b	18.7662 ± 0.0007 Å
c	12.2143 ± 0.0004 Å
α	90°
β	112.318 ± 0.001°
γ	90°
Cell volume	2261.68 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226627 (current)	2019-11-11	cif/ Adding structures of 4035142 via cif-deposit CGI script.	4035142.cif