Crystallography Open Database

Information card for entry 4034773

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Coordinates	4034773.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,6S,8S,9R)-8-Butyl-9-((3,5-dinitrobenzoyl)oxymethyl)bicyclo[4.3.0]non-3-ene
Formula	C21 H26 N2 O6
Calculated formula	C21 H26 N2 O6
SMILES	O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C[C@H]1[C@H]2[C@@H](CC=CC2)C[C@@H]1CCCC
Title of publication	Total Synthesis of (-)-Mucosin and Revision of Structure.
Authors of publication	Nolsøe, Jens M J; Antonsen, Simen; Görbitz, Carl H; Hansen, Trond V.; Nesman, Jannicke I.; Røhr, Åsmund K; Stenstrøm, Yngve H
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15066 - 15076
a	5.1322 ± 0.0003 Å
b	10.6941 ± 0.0007 Å
c	36.958 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2028.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
226296 (current)	2019-11-11	cif/ Adding structures of 4034773 via cif-deposit CGI script.	4034773.cif