Crystallography Open Database

Information card for entry 1503984

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Structure parameters

Formula	C19 H21 N O5
Calculated formula	C19 H21 N O5
SMILES	O=C1C2=CCCC[C@@]2([C@H]2N1CCc1c2cc(OC)c(OC)c1)C(=O)O.O=C1C2=CCCC[C@]2([C@@H]2N1CCc1c2cc(OC)c(OC)c1)C(=O)O
Title of publication	One-step synthesis of complex nitrogen heterocycles from imines and alkyl-substituted maleic anhydrides.
Authors of publication	Tang, Yuchen; Fettinger, James C.; Shaw, Jared T.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	3802 - 3805
a	7.8324 ± 0.0005 Å
b	25.8462 ± 0.0018 Å
c	8.3639 ± 0.0006 Å
α	90°
β	107.473 ± 0.001°
γ	90°
Cell volume	1615.04 ± 0.19 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	1503984.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.	1503984.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503984.cif
39240	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503984 via cif-deposit CGI script.	1503984.cif