Crystallography Open Database

Information card for entry 1506669

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Structure parameters

Formula	C11 H10 Br N S
Calculated formula	C11 H10 Br N S
SMILES	Br[C@@]1(Sc2ccccc2)[C@@](C1)(C#N)C.Br[C@]1(Sc2ccccc2)[C@](C1)(C#N)C
Title of publication	Stereoselective functionalization of cyclopropane derivatives using bromine/magnesium and sulfoxide/magnesium exchange reactions.
Authors of publication	Kopp, Felix; Sklute, Genia; Polborn, Kurt; Marek, Ilan; Knochel, Paul
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	17
Pages of publication	3789 - 3791
a	10.1973 ± 0.0011 Å
b	15.796 ± 0.002 Å
c	7.0016 ± 0.0014 Å
α	90°
β	95.581 ± 0.015°
γ	90°
Cell volume	1122.4 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0739
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
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.	1506669.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.	1506669.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506669.cif
50487	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506669 via cif-deposit CGI script.	1506669.cif