Crystallography Open Database

Information card for entry 7228665

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Structure parameters

Formula	C48 H45 N3 O6
Calculated formula	C48 H45 N3 O6
SMILES	c12c3Cc4c5Cc6c(C1)cc1c(c6)OCc6cc(COc(c(c4)OCc4c(C)nc(c(COc(c(c2)OCc2cc(CO1)c(C)nc2C)c3)c4)C)c5)c(C)nc6C
Title of publication	Hydrogen Bonded Molecular Capsule: Probing Role of Water Molecules for Capsule Formation in a Modified Cyclotricatechylene
Authors of publication	Purohit, Chandra Shekhar; Illa, Giri teja; Hazra, Sohan; Satha, Pardhasaradhi
Journal of publication	CrystEngComm
Year of publication	2017
a	20.6307 ± 0.0007 Å
b	20.0351 ± 0.0008 Å
c	12.2542 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5065.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228665.cif
198568	2017-07-08	cif/ Adding structures of 7228663, 7228664, 7228665 via cif-deposit CGI script.	7228665.cif