Crystallography Open Database

Information card for entry 7204376

7204375 << 7204376 >> 7204377

Preview

Coordinates	7204376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H35 N O4
Calculated formula	C47 H35 N O4
SMILES	O=C1[C@@]2([C@@H]3[C@H]([C@]1(c1c2c2ccccc2c2c1cccc2)c1ccccc1)C(=O)N(C3=O)c1cccc2ccccc12)c1ccccc1.O=C(C)CC
Title of publication	Non-hydroxylic clathrate hosts of [4 + 2]π cycloadducts of phencyclone and N-arylmaleimides: recognition of aromatic guests
Authors of publication	Yoshitake, Yasuyuki; Misaka, Junichi; Setoguchi, Koji; Abe, Masaki; Kawaji, Tomohiro; Eto, Masashi; Harano, Kazunobu
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	9
Pages of publication	1611 - 1619
a	10.843 ± 0.003 Å
b	13.916 ± 0.002 Å
c	23.573 ± 0.001 Å
α	90°
β	91.144 ± 0.01°
γ	90°
Cell volume	3556.2 ± 1.1 Å³
Cell temperature	293.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275120 (current)	2022-05-06	cif/7/20/43/ Updated bibliographic information in entries 7204376-7204379.	7204376.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7204376.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204376.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204376.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204376.cif