Crystallography Open Database

Information card for entry 1540738

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Structure parameters

Formula	C33 H24 Br N3 O
Calculated formula	C33 H24 Br N3 O
SMILES	Brc1cc2c(cc(nc2c2c1cccc2)c1ccccc1)c1ccc(NC(=O)C)c2ccccc12.N#CC
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	11.0816 ± 0.0006 Å
b	26.6736 ± 0.0015 Å
c	9.2178 ± 0.0005 Å
α	90°
β	107.909 ± 0.001°
γ	90°
Cell volume	2592.6 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540738.cif
175815	2016-02-04	cif/ Updating files of 1540738, 1540739 Original log message: Adding full bibliography for 1540738--1540739.cif.	1540738.cif
171829	2016-01-01	cif/ Adding structures of 1540738 via cif-deposit CGI script.	1540738.cif