Crystallography Open Database

Information card for entry 7223835

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Structure parameters

Formula	C27 H42 N4 O7
Calculated formula	C27 H42 N4 O7
SMILES	O=C(OC(C)(C)C)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)OC)CC(C)C.O
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	8.9295 ± 0.0002 Å
b	15.865 ± 0.0004 Å
c	21.5604 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3054.39 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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 all reflections	0.0416
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation probe	x-ray
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.	7223835.cif
185173	2016-08-07	cif/ Updating files of 7223834, 7223835 Original log message: Adding full bibliography for 7223834--7223835.cif.	7223835.cif
174360	2016-01-12	cif/ Adding structures of 7223834, 7223835 via cif-deposit CGI script.	7223835.cif