Crystallography Open Database

Information card for entry 7157556

Preview

Coordinates	7157556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.75 H27 Br N2 O4
Calculated formula	C28.75 H27 Br N2 O4
Title of publication	Development of oxetane modified building blocks for peptide synthesis.
Authors of publication	Roesner, Stefan; Beadle, Jonathan D.; Tam, Leo K. B.; Wilkening, Ina; Clarkson, Guy J.; Raubo, Piotr; Shipman, Michael
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	28
Pages of publication	5400 - 5405
a	25.7843 ± 0.0004 Å
b	5.307 ± 0.0001 Å
c	18.5521 ± 0.0003 Å
α	90°
β	95.228 ± 0.001°
γ	90°
Cell volume	2528.06 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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