Crystallography Open Database

Information card for entry 1505970

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Structure parameters

Formula	C25 H24 N2 O
Calculated formula	C25 H24 N2 O
SMILES	C(=O)(C[C@H](c1cc2ccccc2[nH]1)c1ccccc1)N[C@H](C)c1ccccc1
Title of publication	Catalytic enantioselective pyrrole alkylations of alpha,beta-unsaturated 2-acyl imidazoles.
Authors of publication	Evans, David A.; Fandrick, Keith R.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2249 - 2252
a	4.9719 ± 0.0009 Å
b	14.74 ± 0.003 Å
c	26.89 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1970.7 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0843
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1505970.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505970.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.	1505970.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505970.cif
47894	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505970 via cif-deposit CGI script.	1505970.cif