Crystallography Open Database

Information card for entry 7223834

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Structure parameters

Formula	C26 H38 N4 O6
Calculated formula	C26 H38 N4 O6
SMILES	O=C(NC(C(=O)N[C@@H](C(C)C)C(=O)OC)(C)C)[C@H](Cc1c2c([nH]c1)cccc2)NC(=O)OC(C)(C)C
Title of publication	Supramolecular tryptophan-zipper forms a tripeptide as a regular proton transporter
Authors of publication	Podder, Debasish; Sasmal, Supriya; Maji, Krishnendu; Haldar, Debasish
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	22
Pages of publication	4109
a	10.5276 ± 0.0008 Å
b	11.0184 ± 0.0008 Å
c	12.8075 ± 0.0008 Å
α	90°
β	100.792 ± 0.007°
γ	90°
Cell volume	1459.36 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.2206
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
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.	7223834.cif
185173	2016-08-07	cif/ Updating files of 7223834, 7223835 Original log message: Adding full bibliography for 7223834--7223835.cif.	7223834.cif
174360	2016-01-12	cif/ Adding structures of 7223834, 7223835 via cif-deposit CGI script.	7223834.cif