Crystallography Open Database

Information card for entry 1551359

Preview

Coordinates	1551359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 O8.5
Calculated formula	C29 H37 O8.5
SMILES	O(C(=O)C)[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C#CC(=O)OC)[C@@]3(C)[C@H](O)C[C@@H]2c2c1cc(OC(=O)C(C)(C)C)cc2.O
Title of publication	Chemoselective methylene oxidation in aromatic molecules
Authors of publication	Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White
Journal of publication	Nature Chemistry
Year of publication	2019
Journal volume	11
Pages of publication	213 - 221
a	10.7688 ± 0.0003 Å
b	16.7429 ± 0.0004 Å
c	15.5965 ± 0.0004 Å
α	90°
β	101.666 ± 0.0007°
γ	90°
Cell volume	2753.97 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
279817 (current)	2022-12-09	cif/1 Fixing some Z values and formulae	1551359.cif
215877	2019-06-12	cif/ Adding structures of 1551359 via cif-deposit CGI script.	1551359.cif