Crystallography Open Database

Information card for entry 1507638

Preview

Coordinates	1507638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Br N O4
Calculated formula	C24 H20 Br N O4
SMILES	Brc1cc(c2c3ccccc3C[C@H](c2c1OC(=O)c1ccc(cc1)N(=O)=O)CC)C
Title of publication	Asymmetric synthesis of chiral 9,10-dihydrophenanthrenes using pd-catalyzed asymmetric intramolecular friedel-crafts allylic alkylation of phenols.
Authors of publication	Suzuki, Yuta; Nemoto, Tetsuhiro; Kakugawa, Kazumi; Hamajima, Akinari; Hamada, Yasumasa
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2350 - 2353
a	7.7671 ± 0.0009 Å
b	13.4242 ± 0.0016 Å
c	19.659 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2049.8 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0538
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1507638.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507638.cif
57595	2012-05-18	cif/ Adding structures of 1507638 via cif-deposit CGI script.	1507638.cif