Crystallography Open Database

Information card for entry 1540584

Preview

Coordinates	1540584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N O7
Calculated formula	C21 H29 N O7
SMILES	O(C(=O)N1C(C(=O)OC(C)(C)C)=CC2=COC(=CCC12)C(=O)OCC)C(C)(C)C
Title of publication	Towards the Synthesis of Dihydrooxepino[4,3-b]pyrrole-Containing Natural Products via Cope Rearrangement of Vinyl Pyrrole Epoxides.
Authors of publication	Cameron, Alex; Fisher, Brendan; Fisk, Nicholas; Hummel, Jessica; White, Jonathan M.; Krenske, Elizabeth H.; Rizzacasa, Mark A.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	5998 - 6001
a	6.1386 ± 0.0002 Å
b	8.845 ± 0.0003 Å
c	20.0476 ± 0.0007 Å
α	100.943 ± 0.003°
β	95.193 ± 0.003°
γ	92.11 ± 0.003°
Cell volume	1062.7 ± 0.06 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
173605 (current)	2016-01-06	cif/ Updating files of 1540584 Original log message: Adding full bibliography for 1540584.cif.	1540584.cif
170658	2015-12-03	cif/ Adding structures of 1540584 via cif-deposit CGI script.	1540584.cif