Crystallography Open Database

Information card for entry 4519098

4519097 << 4519098 >> 4519099

Preview

Coordinates	4519098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 N O4
Calculated formula	C32 H35 N O4
SMILES	O([C@H]1[C@@H](c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)c1ccc(c2ccccc2)cc1.O([C@@H]1[C@H](c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)c1ccc(c2ccccc2)cc1
Title of publication	Catalytic Arylboration of Spirocyclic Cyclobutenes: Rapid Access to Highly Substituted Spiro[3.n]alkanes
Authors of publication	Simlandy, Amit Kumar; Lyu, Mao-Yun; Brown, M. Kevin
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	20
Pages of publication	12815 - 12820
a	10.956 ± 0.005 Å
b	11.975 ± 0.005 Å
c	22.501 ± 0.009 Å
α	86.546 ± 0.01°
β	79.404 ± 0.007°
γ	67.694 ± 0.01°
Cell volume	2684 ± 2 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
270237 (current)	2021-11-03	cif/ Adding structures of 4519098 via cif-deposit CGI script.	4519098.cif