Crystallography Open Database

Information card for entry 1518846

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Structure parameters

Formula	C10 H9 Br Cl N O2
Calculated formula	C10 H9 Br Cl N O2
SMILES	Brc1ccc(cc1)[C@H](Cl)[C@@H]1NC(=O)OC1
Title of publication	Iron(ii)-catalyzed asymmetric intramolecular olefin aminochlorination using chloride ion
Authors of publication	Zhu, Cheng-Liang; Tian, Jun-Shan; Gu, Zhen-Yuan; Xing, Guo-Wen; Xu, Hao
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	3044
a	5.928 ± 0.0004 Å
b	7.6682 ± 0.0005 Å
c	11.3533 ± 0.0008 Å
α	90°
β	95.944 ± 0.003°
γ	90°
Cell volume	513.31 ± 0.06 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518846.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.	1518846.cif
138487	2015-06-07	cif/ Updating files of 1518846 Original log message: Adding full bibliography for 1518846.cif.	1518846.cif
133902	2015-03-14	cif/ Adding structures of 1518846 via cif-deposit CGI script.	1518846.cif