Crystallography Open Database

Information card for entry 1573250

Preview

Coordinates	1573250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Br2 N O2
Calculated formula	C23 H21 Br2 N O2
SMILES	Brc1ccc(C(O[C@@H](C=C)[C@](O)(C)c2ncccc2)c2ccc(Br)cc2)cc1.Brc1ccc(C(O[C@H](C=C)[C@@](O)(C)c2ncccc2)c2ccc(Br)cc2)cc1
Title of publication	BINAP-CuH-catalysed enantioselective allylation using alkoxyallenes to access 1,2-<i>syn-tert</i>,<i>sec</i>-diols.
Authors of publication	Navaneetha, N.; Maurya, Sundaram; Behera, Prativa; Jadhav, Sandip B.; Magham, Lakshmi Revati; Nanubolu, Jagadeesh Babu; Roy, Lisa; Chegondi, Rambabu
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	48
Pages of publication	20379 - 20387
a	8.759 ± 0.002 Å
b	8.907 ± 0.003 Å
c	15.126 ± 0.005 Å
α	73.632 ± 0.007°
β	82 ± 0.011°
γ	75.587 ± 0.007°
Cell volume	1093.6 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
297094 (current)	2025-01-06	cif/ Updating files of 1573250, 1573251, 1573252 Original log message: Adding full bibliography for 1573250--1573252.cif.	1573250.cif
296050	2024-11-22	cif/ Adding structures of 1573250, 1573251, 1573252 via cif-deposit CGI script.	1573250.cif