Crystallography Open Database

Information card for entry 1502132

Preview

Coordinates	1502132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O4
Calculated formula	C13 H14 N2 O4
SMILES	O=C1Nc2ccccc2C1C/C(=N\O)C(=O)OCC
Title of publication	A [3+2] dipolar cycloaddition route to 3-hydroxy-3-alkyl oxindoles: an approach to pyrrolidinoindoline alkaloids.
Authors of publication	Singh, Anand; Roth, Gregory P.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2118 - 2121
a	5.0939 ± 0.0004 Å
b	11.4983 ± 0.001 Å
c	12.4598 ± 0.0011 Å
α	113.914 ± 0.001°
β	99.967 ± 0.002°
γ	95.827 ± 0.002°
Cell volume	645.01 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1502132.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502132.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502132.cif
35450	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502132 via cif-deposit CGI script.	1502132.cif