Crystallography Open Database

Information card for entry 4022845

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Structure parameters

Formula	C17 H15 Br N2 O3
Calculated formula	C17 H15 Br N2 O3
SMILES	Brc1cccc2C(C(=O)Nc12)(c1ccccc1)C(=O)N(OC)C
Title of publication	Oxidative Rearrangement of Indoles: A New Approach to the EFHG-Tetracyclic Core of Diazonamide A
Authors of publication	Cyril Poriel; Mathilde Lachia; Claire Wilson; James R. Davies; Christopher J. Moody
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2978 - 2987
a	7.9118 ± 0.0007 Å
b	9.4898 ± 0.0008 Å
c	11.6979 ± 0.001 Å
α	86.396 ± 0.001°
β	77.9 ± 0.001°
γ	71.556 ± 0.001°
Cell volume	814.66 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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