Crystallography Open Database

Information card for entry 4110366

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Structure parameters

Formula	C17 H21 N O5
Calculated formula	C17 H21 N O5
SMILES	[C@H]12[C@H](CC[C@H]([C@H](C1)OC(=O)C)N2C(=O)OCc1ccccc1)O
Title of publication	Organometallic Enantiomeric Scaffolding: Organometallic Chirons. Total Synthesis of (-)-Bao Gong Teng A by a Molybdenum-Mediated [5+2] Cycloaddition
Authors of publication	Yongqiang Zhang; Lanny S. Liebeskind
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	465 - 472
a	6.2984 ± 0.0002 Å
b	13.9118 ± 0.0005 Å
c	8.962 ± 0.0003 Å
α	90°
β	91.077 ± 0.002°
γ	90°
Cell volume	785.13 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110366.cif
178874	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/03.	4110366.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110366.cif
59162	2012-06-04	cif/ Adding structures of 4110366 via cif-deposit CGI script.	4110366.cif