Crystallography Open Database

Information card for entry 7100732

Preview

Coordinates	7100732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Br N O5
Calculated formula	C21 H22 Br N O5
Title of publication	First enantioselective total synthesis of neocarazostatin B, determination of its absolute configuration and transformation into carquinostatin A
Authors of publication	Hans-Joachim Knolker; Elke Baum; Regina Czerwonka; Kethiri R. Reddy
Journal of publication	Chemical Communications
Year of publication	2006
a	11.2163 ± 0.0008 Å
b	8.5454 ± 0.0008 Å
c	11.5523 ± 0.0012 Å
α	90°
β	112.48 ± 0.006°
γ	90°
Cell volume	1023.12 ± 0.12 Å³
Cell temperature	218 ± 1 K
Ambient diffraction temperature	218 ± 1 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 significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.071
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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