Crystallography Open Database

Information card for entry 1514022

Preview

Coordinates	1514022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H40 N2 O7.5
Calculated formula	C40.5 H39.5 N2 O7.5
SMILES	O1N=C2CC1Cc1cc3c(O)c(c1)Cc1cccc(c1O)Cc1cc(cc(c1O)Cc1cccc(c1O)C3)C(=NO)c1ccc2cc1.OC.OC
Title of publication	Capping the upper and lower rims of calix[4]arenes by aryl dinitrile oxide reactions
Authors of publication	Ya-Jiun Shiao; Pei-Chen Chiang; Annamalai Senthilvelan; Ming-Tsung Tsai; Gene-Hsiang Lee; Wen-Sheng Chung
Journal of publication	Tetrahedron Letters
Year of publication	2006
Journal volume	47
Journal issue	47
Pages of publication	8383 - 8386
a	35.5191 ± 0.0003 Å
b	9.625 ± 0.0001 Å
c	19.8381 ± 0.0002 Å
α	90°
β	91.2989 ± 0.0004°
γ	90°
Cell volume	6780.34 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.2036
Weighted residual factors for all reflections included in the refinement	0.2351
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514022.cif
108063	2014-03-26	cif/ Adding structures of 1514022, 1514023, 1514024 via cif-deposit CGI script.	1514022.cif