Crystallography Open Database

Information card for entry 1517159

Preview

Coordinates	1517159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O3
Calculated formula	C18 H19 N O3
SMILES	O1C[C@](c2ccccc2)(C)[C@H](Nc2ccc(OC)cc2)C1=O.O1C[C@@](c2ccccc2)(C)[C@@H](Nc2ccc(OC)cc2)C1=O
Title of publication	Asymmetric synthesis of quaternary alpha- and beta-amino acids and beta-lactams via proline-catalyzed mannich reactions with branched aldehyde donors.
Authors of publication	Chowdari, Naidu S.; Suri, Jeff T.; Barbas, 3rd, Carlos F
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	15
Pages of publication	2507 - 2510
a	9.0468 ± 0.0018 Å
b	9.605 ± 0.0019 Å
c	10.503 ± 0.002 Å
α	76.2 ± 0.03°
β	80.02 ± 0.03°
γ	65.93 ± 0.03°
Cell volume	806.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176729 (current)	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.	1517159.cif
120427	2014-07-15	cif/ Adding structures of 1517159 via cif-deposit CGI script.	1517159.cif