Crystallography Open Database

Information card for entry 7113468

Preview

Coordinates	7113468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N3 O2
Calculated formula	C26 H27 N3 O2
SMILES	c12[C@@H]3C[C@H]([C@H]([C@H](Cc1c1ccccc1n2C)N3Cc1ccccc1)C#N)CC(=O)OC
Title of publication	Total synthesis of (‒)-raumacline
Authors of publication	Bailey, Patrick D.; Clingan, Paul D.; Mills, Timothy J.; Price, Richard A.; Pritchard, Robin G.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	22
Pages of publication	2800 - 2801
a	10.305 ± 0.0004 Å
b	7.273 ± 0.0003 Å
c	14.253 ± 0.0008 Å
α	90°
β	90.388 ± 0.002°
γ	90°
Cell volume	1068.21 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0727
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104905
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210715 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7104905, 7113468. Marking entry 7113468 as a duplicate of entry 7104905.	7113468.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113468.cif
115081	2014-06-02	cif/ Adding structures of 7113468 via cif-deposit CGI script.	7113468.cif