Crystallography Open Database

Information card for entry 1513911

Preview

Coordinates	1513911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O7
Calculated formula	C20 H21 N O7
SMILES	O1c2c(OC)ccc3C=C(N(=O)=O)[C@H]4CC(=O)C(=C[C@@]4(C[C@@H]1OCC)c23)OC.O1c2c(OC)ccc3C=C(N(=O)=O)[C@@H]4CC(=O)C(=C[C@]4(C[C@H]1OCC)c23)OC
Title of publication	Total synthesis of 8,14-dihydromorphinandienone alkaloids.
Authors of publication	Ghavimi, Bahman; Magnus, Philip
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1708 - 1711
a	10.348 ± 0.003 Å
b	10.853 ± 0.003 Å
c	17.384 ± 0.005 Å
α	102.934 ± 0.006°
β	93.21°
γ	103.857 ± 0.006°
Cell volume	1835 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.22
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513911.cif
107875	2014-03-23	cif/ Adding structures of 1513911 via cif-deposit CGI script.	1513911.cif