Crystallography Open Database

Information card for entry 1516744

Preview

Coordinates	1516744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 N3 O P
Calculated formula	C40 H38 N3 O P
SMILES	P(c1ccc2ccccc2c1c1nc(nc2c1cccc2)C(C)(C)C1=N[C@H](CO1)C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and application of quinazoline-oxazoline-containing (quinazox) ligands.
Authors of publication	Fekner, Tomasz; Müller-Bunz, Helge; Guiry, Patrick J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5109 - 5112
a	10.9951 ± 0.0015 Å
b	16.296 ± 0.002 Å
c	18.095 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3242.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0331
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1516744.cif
118773	2014-06-30	cif/ Adding structures of 1516744 via cif-deposit CGI script.	1516744.cif