Crystallography Open Database

Information card for entry 1502212

Preview

Coordinates	1502212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O6
Calculated formula	C17 H23 N O6
SMILES	N1(O[C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]1[C@H]2C(=O)OC)C
Title of publication	Facile and enantiospecific syntheses of (6S,7R)-6-chloro-7-benzyloxy-, (7S)-halo-, and (7S)-hydroxy-cocaine and natural (-)-cocaine from D-(-)-ribose.
Authors of publication	Shing, Tony K. M.; So, King H.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	2916 - 2919
a	12.322 ± 0.002 Å
b	10.019 ± 0.002 Å
c	15.678 ± 0.003 Å
α	90°
β	112.203 ± 0.003°
γ	90°
Cell volume	1792 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.12
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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.	1502212.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502212.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502212.cif
35521	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502212 via cif-deposit CGI script.	1502212.cif