Crystallography Open Database

Information card for entry 1554878

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Coordinates	1554878.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JSGP952CRIS
Chemical name	((1S,5S,6Z,8Z)-cyclonona-6,8-diene-1,5-diyl)bis(methylene) bis(((S)-1-phenylethyl)carbamate)
Formula	C29 H36 N2 O4
Calculated formula	C29 H36 N2 O4
SMILES	[C@@H]1(/C=C\C=C/[C@@H](CCC1)COC(=O)N[C@@H](C)c1ccccc1)COC(=O)N[C@@H](C)c1ccccc1
Title of publication	A two-step, stereoselective synthesis of nine- and ten-membered carbocycles from phthalates.
Authors of publication	Prado, Gustavo; Veiga, Alberte X.; Fernández-Nieto, Fernando; Paleo, M. Rita; Sardina, F. Javier
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2054 - 2057
a	8.527 ± 0.0004 Å
b	16.7982 ± 0.0007 Å
c	9.3056 ± 0.0004 Å
α	90°
β	102.717 ± 0.003°
γ	90°
Cell volume	1300.22 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0594
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
238174 (current)	2019-11-24	cif/ Adding structures of 1554878 via cif-deposit CGI script.	1554878.cif