Crystallography Open Database

Information card for entry 4132011

4132010 << 4132011 >> 4132012

Preview

Coordinates	4132011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 I N2 O7
Calculated formula	C17 H21 I N2 O7
SMILES	I[C@@H]1CC[C@@](O)([C@@H](C1(C)C)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.I[C@H]1CC[C@](O)([C@H](C1(C)C)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C
Title of publication	NXS, Morpholine, and HFIP: The Ideal Combination for Biomimetic Haliranium-Induced Polyene Cyclizations.
Authors of publication	Arnold, Andreas M.; Pöthig, Alexander; Drees, Markus; Gulder, Tanja
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	12
Pages of publication	4344 - 4353
a	18.1478 ± 0.0007 Å
b	6.6216 ± 0.0003 Å
c	17.9704 ± 0.0007 Å
α	90°
β	114.684 ± 0.002°
γ	90°
Cell volume	1962.14 ± 0.14 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	5
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	0.0849
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
242054 (current)	2019-11-25	cif/ Adding structures of 4132011 via cif-deposit CGI script.	4132011.cif