Crystallography Open Database

Information card for entry 4036318

Preview

Coordinates	4036318.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Boc-(L-Leu-L-Leu-Aib-D-Leu-D-Leu-Aib)2-OMe
Formula	C73 H135 N13 O16
Calculated formula	C73 H135 N13 O16
SMILES	N(C=O)(C)C.C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(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)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)OC)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C)(C)C)CC(C)C)CC(C)C
Title of publication	Topological Study of the Structures of Heterochiral Peptides Containing Equal Amounts of l-Leu and d-Leu.
Authors of publication	Demizu, Yosuke; Yamashita, Hiroko; Doi, Mitsunobu; Misawa, Takashi; Oba, Makoto; Tanaka, Masakazu; Kurihara, Masaaki
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8597 - 8603
a	10.7793 ± 0.001 Å
b	21.212 ± 0.002 Å
c	38.195 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8733.3 ± 1.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0995
Residual factor for significantly intense reflections	0.0983
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	2.681
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
234538 (current)	2019-11-23	cif/ Adding structures of 4036318 via cif-deposit CGI script.	4036318.cif