Crystallography Open Database

Information card for entry 4132379

Preview

Coordinates	4132379.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu 1617
Formula	C31 H31 Br N Ni O2 P
Calculated formula	C31 H31 Br N Ni O2 P
SMILES	[C@H](C)(c1ccccc1)N([C@@H](C)c1ccccc1)[P]1(Oc2ccccc2c2ccccc2O1)[Ni]12([CH2]=[CH]1C2)Br
Title of publication	Broadly Applicable Stereoselective Syntheses of Serrulatane, Amphilectane Diterpenes, and Their Diastereoisomeric Congeners Using Asymmetric Hydrovinylation for Absolute Stereochemical Control.
Authors of publication	Tenneti, Srinivasarao; Biswas, Souvagya; Cox, Glen Adam; Mans, Daniel J.; Lim, Hwan Jung; RajanBabu, T. V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	31
Pages of publication	9868 - 9881
a	8.2162 ± 0.0001 Å
b	18.1432 ± 0.0002 Å
c	9.8241 ± 0.0001 Å
α	90°
β	110.383 ± 0.004°
γ	90°
Cell volume	1372.76 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
242362 (current)	2019-11-26	cif/ Adding structures of 4132379 via cif-deposit CGI script.	4132379.cif