Crystallography Open Database

Information card for entry 4112498

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Structure parameters

Formula	C34 H48 N2 O10
Calculated formula	C34 H48 N2 O10
SMILES	c1(c2CC(Cc2c(c2CC(Cc12)(C(=O)OCC)C(=O)OCC)C(=O)NC(C)(C)C)(C(=O)OCC)C(=O)OCC)C(=O)NC(C)(C)C
Title of publication	Positive Homotropic Allosteric Binding of Benzenediols in a Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen Bonding
Authors of publication	Hidetoshi Kawai; Ryo Katoono; Kouki Nishimura; Shunsuke Matsuda; Kenshu Fujiwara; Takashi Tsuji; Takanori Suzuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5034 - 5035
a	8.287 ± 0.003 Å
b	20.037 ± 0.008 Å
c	10.151 ± 0.004 Å
α	90°
β	95.856 ± 0.006°
γ	90°
Cell volume	1676.7 ± 1.1 Å³
Cell temperature	153.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.244
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112498.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112498.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112498.cif
64889	2012-08-30	cif/ Adding structures of 4112498 via cif-deposit CGI script.	4112498.cif