Crystallography Open Database

Information card for entry 1514024

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Structure parameters

Formula	C44 H37 Cl3 N2 O7
Calculated formula	C44 H37 Cl3 N2 O7
SMILES	Oc1c2cccc1Cc1cc3cc(Cc4cccc(Cc5cc(cc(C2)c5O)C[C@H]2ON=C(c5cccc(C6=NO[C@@H](C3)C6)c5)C2)c4O)c1O.OC.C(Cl)(Cl)Cl
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	11.9873 ± 0.0004 Å
b	35.0966 ± 0.0016 Å
c	8.9562 ± 0.0005 Å
α	90°
β	97.735 ± 0.002°
γ	90°
Cell volume	3733.7 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.1163
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514024.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.	1514024.cif
108063	2014-03-26	cif/ Adding structures of 1514022, 1514023, 1514024 via cif-deposit CGI script.	1514024.cif