Crystallography Open Database

Information card for entry 1502213

Preview

Coordinates	1502213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 N O7
Calculated formula	C17 H25 N O7
SMILES	N1(O[C@H](C(=O)OC)[C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H]12)C.O
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	8.7316 ± 0.0008 Å
b	11.9598 ± 0.0011 Å
c	16.9623 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1771.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1502213.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502213.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502213.cif
35522	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502213 via cif-deposit CGI script.	1502213.cif