Crystallography Open Database

Information card for entry 4082181

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Structure parameters

Formula	C42 H68 Li2 N8 O2 P2
Calculated formula	C42 H68 Li2 N8 O2 P2
SMILES	P(=[O][Li]1[N]([C@@H](C)c2ccccc2)(Cc2ccccc2)[Li]([O]=P(N(C)C)(N(C)C)N(C)C)[N]1([C@H](C)c1ccccc1)Cc1ccccc1)(N(C)C)(N(C)C)N(C)C
Title of publication	Alkali-Metal-Induced C–C Bond Cleavage and CH4Elimination in the Amido → Aza-Allyl Transformation of the (S)-N-α-(Methylbenzyl)benzylamido Anion
Authors of publication	Andrews, Philip C.; Blair, Victoria L.; Border, Emily C.; Peatt, Anna C.; MacLellan, Jonathan G.; Thompson, Christopher D.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7509
a	11.301 ± 0.002 Å
b	18.107 ± 0.004 Å
c	12.29 ± 0.003 Å
α	90°
β	112.24 ± 0.03°
γ	90°
Cell volume	2327.8 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4082181.cif
178710	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/21.	4082181.cif
92220	2014-01-12	cif/ Adding structures of 4082181, 4082182, 4082183, 4082184, 4082185 via cif-deposit CGI script.	4082181.cif