Crystallography Open Database

Information card for entry 7241414

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Structure parameters

Common name	Boc-Phe-Aib-OMe
Formula	C19 H28 N2 O5
Calculated formula	C19 H28 N2 O5
SMILES	O(C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)Cc1ccccc1)C(C)(C)C
Title of publication	A new dipeptide as selective gelator of Cu(II), Zn(II), Pb(II)
Authors of publication	Kumar, Santosh; Nandi, Sujay; Suman, Saurav; Haldar, Debasish
Journal of publication	CrystEngComm
Year of publication	2020
a	8.279 ± 0.017 Å
b	11.9 ± 0.03 Å
c	20.37 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	2007 ± 8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0873
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241414.cif
258484	2020-10-20	cif/ Adding structures of 7241414, 7241415, 7241416 via cif-deposit CGI script.	7241414.cif