Crystallography Open Database

Information card for entry 1504504

Preview

Structure parameters

Common name	compound_12
Formula	C12 H10 Br N O
Calculated formula	C12 H10 Br N O
SMILES	Brc1nc([C@H](O)c2ccccc2)ccc1
Title of publication	Copper-catalyzed synthesis of enantioenriched tetraarylethanes.
Authors of publication	Jen, Wendy S.; Truppo, Matthew D.; Amos, Deborah; Devine, Paul; McNevin, Michael; Biba, Mirlinda; Campos, Kevin R.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	741 - 744
a	8.7335 ± 0.0006 Å
b	9.1351 ± 0.0006 Å
c	13.4992 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1076.99 ± 0.13 Å³
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504504.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504504.cif
171447	2015-12-11	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries.	1504504.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504504.cif
42120	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504504 via cif-deposit CGI script.	1504504.cif