Crystallography Open Database

Information card for entry 1552797

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Structure parameters

Formula	C25 H47 N3 O6
Calculated formula	C25 H47 N3 O6
SMILES	C(C)(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)CCC(=O)N[C@@H](C(C)C)CCC(=O)O
Title of publication	Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.
Authors of publication	Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.
Journal of publication	The journal of physical chemistry. A
Year of publication	2018
Journal volume	122
Journal issue	14
Pages of publication	3665 - 3679
a	10.2236 ± 0.0011 Å
b	12.3246 ± 0.001 Å
c	12.3403 ± 0.0014 Å
α	90°
β	109.388 ± 0.012°
γ	90°
Cell volume	1466.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.106
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552797.cif
227429	2019-11-11	cif/ Adding structures of 1552797 via cif-deposit CGI script.	1552797.cif