Crystallography Open Database

Information card for entry 2243259

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Structure parameters

Chemical name	Dimethyl 2,2'-[((2<i>S</i>,2'<i>S</i>)-2,2'-{[(2<i>S</i>,2'<i>S</i>)-1,1'-([1,1'-biphenyl]-2,2'-dicarbonyl)bis(pyrrolidine-1,2-diyl-2-carbonyl)]bis(azanediyl)}bis(3-phenylpropanoyl))bis(azanediyl)](2<i>S</i>,2'<i>S</i>)-dipropionate hemihydrate
Formula	C50 H57 N6 O10.5
Calculated formula	C50 H57 N6 O10.5
Title of publication	Crystal structure of a tripeptide biphenyl hybrid C~50~H~56~N~6~O~10~·0.5H~2~O
Authors of publication	Le, Thuy Quynh; Nguyen, Xuan Tu; Nguyen, Hung Huy; Mac, Dinh Hung; Bui, Thai Thanh Thu
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	257 - 260
a	9.9955 ± 0.0005 Å
b	15.8364 ± 0.0007 Å
c	31.1356 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4928.5 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0602
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
247082 (current)	2020-01-22	cif/ hkl/ Adding structures of 2243259 via cif-deposit CGI script.	2243259.cif 2243259.hkl