Crystallography Open Database

Information card for entry 1518586

Preview

Coordinates	1518586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.5 H56 N4 O6
Calculated formula	C60.5 H56 N4 O6
SMILES	c12cc(c(cc1c1ccccc1n2C)c1c2c(cc(c1O)c1c(c(c3c(c1)c1ccccc1n3C)c1c(cc3c(c1)c1ccccc1n3C)O)O)c1ccccc1n2C)O.C(=O)(C)C.C(=O)(C)C.CCCCC
Title of publication	Vanadium-catalyzed regioselective oxidative coupling of 2-hydroxycarbazoles.
Authors of publication	Liu, Lei; Carroll, Patrick J.; Kozlowski, Marisa C.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	508 - 511
a	16.1723 ± 0.0013 Å
b	24.7158 ± 0.0017 Å
c	24.1251 ± 0.0018 Å
α	90°
β	90.474 ± 0.003°
γ	90°
Cell volume	9642.7 ± 1.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1518586.cif
176729	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.	1518586.cif
132989	2015-03-04	cif/ Updating files of 1518586 Original log message: Adding full bibliography for 1518586.cif.	1518586.cif
129965	2015-01-17	cif/ Adding structures of 1518586 via cif-deposit CGI script.	1518586.cif