Crystallography Open Database

Information card for entry 1513910

Preview

Coordinates	1513910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 Cl N O5
Calculated formula	C19 H26 Cl N O5
SMILES	C1C[C@]23C=C(C(=O)C[C@H]2[C@@H](Cc2ccc(c(c32)O)OC)[NH+]1C)OC.[Cl-].O.C1C[C@@]23C=C(C(=O)C[C@@H]2[C@H](Cc2ccc(c(c32)O)OC)[NH+]1C)OC.[Cl-].O
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	15.833 ± 0.004 Å
b	10.199 ± 0.002 Å
c	11.895 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1920.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
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.	1513910.cif
107874	2014-03-23	cif/ Adding structures of 1513910 via cif-deposit CGI script.	1513910.cif