Crystallography Open Database

Information card for entry 4500504

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Structure parameters

Formula	C37 H69 N7 O11 S
Calculated formula	C37 H69 N7 O11 S
SMILES	C(=O)(N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)C)CCSC)(C)C)CC(C)C)C)OC(C)(C)C.O
Title of publication	A Change in the 310- to α-Helical Transition Point in the Heptapeptides Containing Sulfur and Selenium
Authors of publication	Duley, Anju; Nethaji, Munirathinam; Ramanathan, Gurunath
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2238
a	9.253 ± 0.004 Å
b	21.321 ± 0.01 Å
c	23.611 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	4658 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1641
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500504.cif
179536	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500504.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500504.cif
34519	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500504 via cif-deposit CGI script.	4500504.cif