Crystallography Open Database

Information card for entry 1549028

Preview

Coordinates	1549028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Br2 O2
Calculated formula	C23 H26 Br2 O2
SMILES	Brc1c(O)c(cc2c1C1(CC2(C)C)CC(c2c1c(Br)c(O)c(c2)C)(C)C)C
Title of publication	Synthesis and application of a new hexamethyl-1,1'-spirobiindane-based chiral bisphosphine (HMSI-PHOS) ligand in asymmetric allylic alkylation.
Authors of publication	Chang, Shirui; Wang, Lei; Lin, Xufeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	13
Pages of publication	2239 - 2247
a	7.5979 ± 0.0005 Å
b	14.0001 ± 0.001 Å
c	19.629 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2088 ± 0.2 Å³
Cell temperature	170.8 K
Ambient diffraction temperature	170.8 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
230785 (current)	2019-11-17	cif/ Updating files of 1549028 Original log message: Adding full bibliography for 1549028.cif.	1549028.cif
206804	2018-03-07	cif/ Adding structures of 1549028 via cif-deposit CGI script.	1549028.cif