Crystallography Open Database

Information card for entry 1514429

Preview

Coordinates	1514429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br N O4
Calculated formula	C14 H10 Br N O4
SMILES	Brc1ccc(cc1)N1C(=O)C[C@]2(C1=O)C(=O)C(=CO2)C
Title of publication	A photoisomerization-coupled asymmetric Stetter reaction: application to the total synthesis of three diastereomers of (-)-cephalimysin A.
Authors of publication	Lathrop, Stephen P.; Rovis, Tomislav
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1668
a	11.8419 ± 0.0003 Å
b	6.5568 ± 0.0001 Å
c	20.7441 ± 0.0004 Å
α	90°
β	102.819 ± 0.001°
γ	90°
Cell volume	1570.53 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.075
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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