Crystallography Open Database

Information card for entry 1503852

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Structure parameters

Formula	C13 H7 Cl2 N O4
Calculated formula	C13 H7 Cl2 N O4
SMILES	Clc1cc2C(=O)N(C(=O)c2cc1Cl)[C@@H]1OCC(=O)C=C1
Title of publication	Asymmetric total synthesis of the iridoid beta-glucoside (+)-geniposide via phosphine organocatalysis.
Authors of publication	Jones, Regan A.; Krische, Michael J.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1849 - 1851
a	4.266 ± 0.0005 Å
b	14.4142 ± 0.0016 Å
c	20.684 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1271.9 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.161
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503852.cif
176729	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.	1503852.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503852.cif
39141	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503852 via cif-deposit CGI script.	1503852.cif