Crystallography Open Database

Information card for entry 7155992

Preview

Coordinates	7155992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O5
Calculated formula	C17 H19 N O5
SMILES	C1(=O)[C@@H]2[C@H]([C@@H]3[C@H]([C@@H]4[C@H](O3)OC(C)(C)O4)N1Cc1ccccc1)O2
Title of publication	The direct and highly diastereoselective synthesis of 3,4-epoxy-2-piperidones. Application to the total synthesis and absolute configurational assignment of 3α,4α-epoxy-5β-pipermethystine.
Authors of publication	Osorio-Nieto, Urbano; Vázquez-Amaya, Laura Y; Höpfl, Herbert; Quintero, Leticia; Sartillo-Piscil, Fernando
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	16
Journal issue	1
Pages of publication	77 - 88
a	9.66134 ± 0.00017 Å
b	5.45597 ± 0.0001 Å
c	14.8724 ± 0.0002 Å
α	90°
β	93.7727 ± 0.0016°
γ	90°
Cell volume	782.25 ± 0.02 Å³
Cell temperature	291.84 ± 0.1 K
Ambient diffraction temperature	291.84 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230638 (current)	2019-11-17	cif/ Updating files of 7155991, 7155992, 7155993 Original log message: Adding full bibliography for 7155991--7155993.cif.	7155992.cif
203440	2017-11-22	cif/ Adding structures of 7155991, 7155992, 7155993 via cif-deposit CGI script.	7155992.cif