Crystallography Open Database

Information card for entry 7235590

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Coordinates	7235590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Br N O5
Calculated formula	C21 H28 Br N O5
Title of publication	Diastereoselective intramolecular aldol ring closures of threonine derivatives leading to densely functionalised pyroglutamates related to oxazolomycin
Authors of publication	Heaviside, Elizabeth A.; Moloney, Mark G.; Thompson, Amber L.
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	31
Pages of publication	16233
a	10.9357 ± 0.0002 Å
b	9.2334 ± 0.0002 Å
c	11.0082 ± 0.0002 Å
α	90°
β	101.252 ± 0.0015°
γ	90°
Cell volume	1090.17 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0304
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.0016
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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