Crystallography Open Database

Information card for entry 1503266

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Structure parameters

Formula	C20 H17 Cl O6
Calculated formula	C20 H17 Cl O6
SMILES	Clc1ccc(cc1)C1=C([C@](c2c(O1)cc(cc2)OC)(C(=O)OCC)O)C=O
Title of publication	"One-pot" access to 4H-chromenes with formation of a chiral quaternary stereogenic center by a highly enantioselective iminium-allenamine involved oxa-Michael-aldol cascade.
Authors of publication	Liu, Chunliang; Zhang, Xinshuai; Wang, Rui; Wang, Wei
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4948 - 4951
a	7.8779 ± 0.0009 Å
b	11.7191 ± 0.0014 Å
c	20.476 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1890.4 ± 0.4 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	0.0462
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1503266.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.	1503266.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503266.cif
37143	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503266 via cif-deposit CGI script.	1503266.cif