Crystallography Open Database

Information card for entry 1540739

Preview

Coordinates	1540739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Br N
Calculated formula	C25 H28 Br N
SMILES	Brc1ccc(/N=C/c2ccc(cc2)CCCCCCCC)c2c1cccc2
Title of publication	An Aza-Diels-Alder Approach to Crowded Benzoquinolines.
Authors of publication	Mazaheripour, Amir; Dibble, David J.; Umerani, Mehran J.; Park, Young S.; Lopez, Robert; Laidlaw, Dylan; Vargas, Eriberto; Ziller, Joseph W.; Gorodetsky, Alon A.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	156 - 159
a	7.8355 ± 0.0004 Å
b	11.0538 ± 0.0006 Å
c	12.4164 ± 0.0007 Å
α	101.799 ± 0.0005°
β	91.9711 ± 0.0006°
γ	102.741 ± 0.0006°
Cell volume	1023.2 ± 0.1 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175815 (current)	2016-02-04	cif/ Updating files of 1540738, 1540739 Original log message: Adding full bibliography for 1540738--1540739.cif.	1540739.cif
171830	2016-01-01	cif/ Adding structures of 1540739 via cif-deposit CGI script.	1540739.cif