Crystallography Open Database

Information card for entry 4123521

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Structure parameters

Formula	C29 H32 B F4 O0.5 P
Calculated formula	C29 H32 B F4 O0.5 P
Title of publication	Use of a New Spirophosphine To Achieve Catalytic Enantioselective [4 + 1] Annulations of Amines with Allenes To Generate Dihydropyrroles
Authors of publication	Kramer, Søren; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150317085953008
a	9.4149 ± 0.0017 Å
b	16.705 ± 0.003 Å
c	16.72 ± 0.003 Å
α	90°
β	104.213 ± 0.007°
γ	90°
Cell volume	2549.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1525
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123521.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4123521.cif
133998	2015-03-18	cif/ Adding structures of 4123521, 4123522, 4123523, 4123524 via cif-deposit CGI script.	4123521.cif