Crystallography Open Database

Information card for entry 7055059

Preview

Coordinates	7055059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Br Cl N2 O3
Calculated formula	C30 H26 Br Cl N2 O3
SMILES	Brc1ccc2OC[C@H]3[C@@H]([C@@]4(c5[nH]c6ccccc6c5CCN4[C@@H]3c2c1)c1ccc(cc1)Cl)C(=O)OCC.Brc1ccc2OC[C@@H]3[C@H]([C@]4(c5[nH]c6ccccc6c5CCN4[C@H]3c2c1)c1ccc(cc1)Cl)C(=O)OCC
Title of publication	Highly diastereoselective synthesis of polycyclic amines via redox neutral C‒H functionalization
Authors of publication	Pavan Kumar, Chottanahalli S.; Harsha, Kachigere B.; Sandhya, Nagarakere C.; Ramesha, Ajjalli B.; Mantelingu, Kempegowda; Rangappa, Kanchugarakoppal S.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	11
Pages of publication	8397
a	9.5848 ± 0.0007 Å
b	11.0031 ± 0.0008 Å
c	14.0353 ± 0.0011 Å
α	87.764 ± 0.002°
β	70.878 ± 0.002°
γ	65.624 ± 0.002°
Cell volume	1265.88 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171322 (current)	2015-12-09	cif/ Updating files of 7055058, 7055059, 7055060 Original log message: Adding full bibliography for 7055058--7055060.cif.	7055059.cif
153487	2015-08-18	cif/ Adding structures of 7055058, 7055059, 7055060 via cif-deposit CGI script.	7055059.cif