Crystallography Open Database

Information card for entry 7112327

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Coordinates	7112327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	foldamers
Formula	C18 H28 N4 O6 S
Calculated formula	C18 H28 N4 O6 S
SMILES	S(=O)(=O)(NC(C)(C)C(=O)NC)c1c(NC(=O)CNC(=O)OC(C)(C)C)cccc1
Title of publication	Orthanilic acid-promoted reverse turn formation in peptides.
Authors of publication	Kale, Sangram S.; Priya, Gowri; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	22
Pages of publication	2222 - 2224
a	17.3832 ± 0.0005 Å
b	8.5835 ± 0.0002 Å
c	15.0137 ± 0.0004 Å
α	90°
β	104.816 ± 0.001°
γ	90°
Cell volume	2165.69 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108931
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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