Crystallography Open Database

Information card for entry 7155783

Preview

Coordinates	7155783.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2e-BPh4
Formula	C42 H46 B N O2
Calculated formula	C42 H46 B N O2
SMILES	O(C(=O)[C@H]1[N+]([C@H]2c3ccccc3CC2)(C)CC1)C(C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Structural and mechanistic studies of the base-induced Sommelet‒Hauser rearrangement of N-α-branched benzylic azetidine-2-carboxylic acid-derived ammonium salts
Authors of publication	Tayama, Eiji; Watanabe, Kazutoshi; Sotome, Sho
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.1389 ± 0.0013 Å
b	10.283 ± 0.0013 Å
c	19.617 ± 0.003 Å
α	79.125 ± 0.006°
β	89.681 ± 0.006°
γ	62.353 ± 0.004°
Cell volume	1771.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7155783.cif
203412	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7155783.cif
199036	2017-07-25	cif/ Adding structures of 7155783, 7155784 via cif-deposit CGI script.	7155783.cif