Crystallography Open Database

Information card for entry 4027160

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Structure parameters

Common name	syn-3f_diastereomer
Chemical name	(3RS,4RS)-N-Boc-3-amino-2-methyldec-5-yn-4-ol
Formula	C16 H29 N O3
Calculated formula	C16 H29 N O3
SMILES	CCCCC#C[C@H]([C@@H](C(C)C)NC(=O)OC(C)(C)C)O.CCCCC#C[C@@H]([C@H](C(C)C)NC(=O)OC(C)(C)C)O
Title of publication	A Palladium Iodide-Catalyzed Carbonylative Approach to Functionalized Pyrrole Derivatives
Authors of publication	Bartolo Gabriele; Lucia Veltri; Raffaella Mancuso; Giuseppe Salerno; Sabino Maggi; Brunella Maria Aresta
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4005 - 4016
a	12.252 ± 0.004 Å
b	19.841 ± 0.009 Å
c	15.137 ± 0.004 Å
α	90°
β	97.94 ± 0.02°
γ	90°
Cell volume	3644 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1932
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027160.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027160.cif
81228	2013-04-14	cif/ Adding structures of 4027160 via cif-deposit CGI script.	4027160.cif