Crystallography Open Database

Information card for entry 4519099

4519098 << 4519099 >> 4519100

Preview

Coordinates	4519099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 B N O4
Calculated formula	C24 H36 B N O4
SMILES	O(C(=O)N1C[C@]2(CC1)[C@@H]([C@H](B1OC(C(O1)(C)C)(C)C)C2)c1ccccc1)C(C)(C)C.O(C(=O)N1C[C@@]2(CC1)[C@H]([C@@H](B1OC(C(O1)(C)C)(C)C)C2)c1ccccc1)C(C)(C)C
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	9.9066 ± 0.0004 Å
b	11.0766 ± 0.0004 Å
c	11.6203 ± 0.0005 Å
α	112.849 ± 0.001°
β	92.575 ± 0.001°
γ	92.484 ± 0.001°
Cell volume	1171.31 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.074
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
270238 (current)	2021-11-03	cif/ Adding structures of 4519099 via cif-deposit CGI script.	4519099.cif