Crystallography Open Database

Information card for entry 4501233

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Structure parameters

Formula	C26 H44 N2 O3
Calculated formula	C26 H44 N2 O3
SMILES	O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@@H](CCC(=O)N)C)[C@@]13C)CC[C@H]1[C@@]2(CC[C@@H](O)C1)C.N#CC
Title of publication	Deoxycholamide Crystalline Frameworks as a Platform of Highly-Efficient Fluorescence Materials
Authors of publication	Hisaki, Ichiro; Murai, Taketoshi; Yabuguchi, Hirohide; Shigemitsu, Hajime; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4652
a	7.27171 ± 0.00013 Å
b	13.271 ± 0.0003 Å
c	25.7839 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2488.22 ± 0.09 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501233.cif
179543	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501233.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501233.cif
34822	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501233 via cif-deposit CGI script.	4501233.cif