Crystallography Open Database

Information card for entry 1506993

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Structure parameters

Formula	C25 H33 N O4
Calculated formula	C25 H33 N O4
SMILES	N(C(C)C)(C(C)C)C(=O)OC(C)(C)C(=O)C(=C\C)/C(O)c1cc2ccccc2cc1
Title of publication	Stereoselective synthesis of Baylis-Hillman-type adducts via allenolates generated by acyl migration.
Authors of publication	Gudimalla, Nagaraju; Fröhlich, Roland; Hoppe, Dieter
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	4005 - 4008
a	8.88 ± 0.001 Å
b	18.897 ± 0.001 Å
c	14.191 ± 0.001 Å
α	90°
β	100.24 ± 0.01°
γ	90°
Cell volume	2343.4 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0755
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1506993.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.	1506993.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506993.cif
51590	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506993 via cif-deposit CGI script.	1506993.cif