Crystallography Open Database

Information card for entry 4024965

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Coordinates	4024965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Br N2
Calculated formula	C21 H15 Br N2
Title of publication	Cyclocondensation of α-Aminonitriles and Enones: A Short Access to 3,4-Dihydro-2H-pyrrole 2-carbonitriles and 2,3,5-Trisubstituted Pyrroles
Authors of publication	Ines Bergner; Christine Wiebe; Nino Meyer; Till Opatz
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8243 - 8253
a	12.4226 ± 0.0004 Å
b	8.2183 ± 0.0003 Å
c	33.1768 ± 0.0011 Å
α	90°
β	92.5643 ± 0.0015°
γ	90°
Cell volume	3383.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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