Crystallography Open Database

Information card for entry 1504519

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Structure parameters

Formula	C35 H46 B Cl N3 P
Calculated formula	C35 H46 B Cl N3 P
SMILES	[Cl-].[P](C1CCCCC1)(C1CCCCC1)(c1c(cccc1)C1=[NH+][C@H]([C@@H](N1)c1ccccc1)c1ccccc1)[BH3].N#CC
Title of publication	Asymmetric hydrogenation of unsaturated ureas with the BIPI ligands.
Authors of publication	Busacca, Carl A.; Lorenz, Jon C.; Grinberg, Nelu; Haddad, Nizar; Lee, Heewon; Li, Zhibin; Liang, Mary; Reeves, Diana; Saha, Anjan; Varsolona, Rich; Senanayake, Chris H.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	341 - 344
a	10.1636 ± 0.0002 Å
b	12.53 ± 0.0002 Å
c	26.5187 ± 0.0005 Å
α	90°
β	98.639 ± 0.001°
γ	90°
Cell volume	3338.84 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0313
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504519.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504519.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504519.cif
42134	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504519 via cif-deposit CGI script.	1504519.cif