Crystallography Open Database

Information card for entry 4037476

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Structure parameters

Formula	C27 H37 B N3 O5 P
Calculated formula	C27 H37 B N3 O5 P
SMILES	[P@@](C[C@@H](NC(=O)Nc1ccc(N(=O)=O)cc1)C(C)(C)C)(c1ccccc1)(c1c(OC)cccc1)[BH3].OC
Title of publication	P-Stereogenic β-Aminophosphines: Preparation and Applications in Enantioselective Organocatalysis.
Authors of publication	Su, Hsin Y.; Taylor, Mark S.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	6
Pages of publication	3173 - 3182
a	13.8893 ± 0.0005 Å
b	6.8939 ± 0.0003 Å
c	15.5331 ± 0.0006 Å
α	90°
β	108.119 ± 0.002°
γ	90°
Cell volume	1413.56 ± 0.1 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 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	0.0354
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037476.cif
236217	2019-11-24	cif/ Adding structures of 4037476 via cif-deposit CGI script.	4037476.cif