Crystallography Open Database

Information card for entry 1503111

Preview

Coordinates	1503111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O3
Calculated formula	C16 H21 N O3
SMILES	O1C2(OCC(C1)(C)C)[C@@H]1[C@]32[C@H](C=C[C@H]1C#N)CC[C@@H]3O.O1C2(OCC(C1)(C)C)[C@H]1[C@@]32[C@@H](C=C[C@@H]1C#N)CC[C@H]3O
Title of publication	Intramolecular Diels-Alder reactions of cyclopropenone ketals.
Authors of publication	Patel, Paresma R.; Boger, Dale L.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3540 - 3543
a	19.271 ± 0.004 Å
b	9.716 ± 0.0019 Å
c	17.52 ± 0.004 Å
α	90°
β	117.04 ± 0.03°
γ	90°
Cell volume	2921.8 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1503111.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503111.cif
37019	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503111 via cif-deposit CGI script.	1503111.cif