Crystallography Open Database

Information card for entry 1502617

Preview

Coordinates	1502617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl N7 O
Calculated formula	C31 H28 Cl N7 O
SMILES	Clc1ccc(Oc2c3N(C)c4nc(N(C)c5nc(N(C)c6nc(N(c2ccc3)C)ccc6)ccc5)ccc4)cc1
Title of publication	Regiospecific functionalization of azacalixaromatics through copper-mediated aryl C-H activation and C-O bond formation.
Authors of publication	Wang, Zu-Li; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6560 - 6563
a	15.473 ± 0.002 Å
b	18.679 ± 0.003 Å
c	18.972 ± 0.003 Å
α	90°
β	95.737 ± 0.003°
γ	90°
Cell volume	5455.8 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1323
Residual factor for significantly intense reflections	0.1111
Weighted residual factors for significantly intense reflections	0.2639
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	1502617.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502617.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502617.cif
35902	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502617 via cif-deposit CGI script.	1502617.cif