Crystallography Open Database

Information card for entry 4106722

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Structure parameters

Formula	C17 H26 B N O4
Calculated formula	C17 H26 B N O4
SMILES	[N]12([B](OC(=O)C1)(OC(=O)C2)/C=C/C)[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C
Title of publication	Pinene-Derived Iminodiacetic Acid (PIDA): A Powerful Ligand for Stereoselective Synthesis and Iterative Cross-Coupling of C(sp3) Boronate Building Blocks
Authors of publication	Junqi Li; Martin D. Burke
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13774 - 13777
a	7.217 ± 0.003 Å
b	10.952 ± 0.004 Å
c	10.924 ± 0.004 Å
α	90°
β	93.419 ± 0.006°
γ	90°
Cell volume	861.9 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106722.cif
178813	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/67.	4106722.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106722.cif
53527	2012-04-20	cif/ Adding structures of 4106722 via cif-deposit CGI script.	4106722.cif