Crystallography Open Database

Information card for entry 1504137

Preview

Coordinates	1504137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N O4
Calculated formula	C25 H25 N O4
SMILES	[O-]C(=O)C[C@]1(c2ccccc2)C(=O)c2c(OC1)cccc2.c1cc(ccc1)[C@H]([NH3+])C
Title of publication	Catalytic asymmetric alkylation of substituted isoflavanones.
Authors of publication	Nibbs, Antoinette E.; Baize, Amanda-Lauren; Herter, Rachel M.; Scheidt, Karl A.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	4010 - 4013
a	6.2109 ± 0.0006 Å
b	15.5608 ± 0.0013 Å
c	21.4507 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2073.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1792
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	0.765
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
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.	1504137.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504137.cif
39401	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504137 via cif-deposit CGI script.	1504137.cif