Crystallography Open Database

Information card for entry 7112330

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Coordinates	7112330.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Peptide
Formula	C20 H31 N3 O5 S
Calculated formula	C20 H31 N3 O5 S
SMILES	S(=O)(=O)(NCC(C)C)c1c(NC(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)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	10.1664 ± 0.0007 Å
b	10.5548 ± 0.0007 Å
c	10.8876 ± 0.0007 Å
α	90°
β	94.129 ± 0.004°
γ	90°
Cell volume	1165.25 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108934
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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