Crystallography Open Database

Information card for entry 1502528

Preview

Coordinates	1502528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N O5
Calculated formula	C19 H15 N O5
SMILES	O=C1[C@]2(CCc3c1cccc3)C(=O)Oc1c([C@@H]2CN(=O)=O)cccc1
Title of publication	Asymmetric synthesis of 3,4-dihydrocoumarin motif with an all-carbon quaternary stereocenter via a Michael-acetalization sequence with bifunctional amine-thiourea organocatalysts.
Authors of publication	Hong, Bor-Cherng; Kotame, Prakash; Lee, Gene-Hsiang
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	5758 - 5761
a	9.6671 ± 0.0002 Å
b	10.0197 ± 0.0002 Å
c	16.6629 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1613.99 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0597
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1502528.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502528.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502528.cif
35821	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502528 via cif-deposit CGI script.	1502528.cif