Crystallography Open Database

Information card for entry 1518772

Preview

Coordinates	1518772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H23 Br Cl3 N O2
Calculated formula	C28 H23 Br Cl3 N O2
SMILES	Brc1cc2[C@@H](C#Cc3ccccc3)[C@H]3[C@](Oc2cc1)(NC(=O)C)c1ccccc1CC3.ClC(Cl)Cl
Title of publication	Directing Group Assisted Nucleophilic Substitution of Propargylic Alcohols via o-Quinone Methide Intermediates: Brønsted Acid Catalyzed, Highly Enantio- and Diastereoselective Synthesis of 7-Alkynyl-12a-acetamido-Substituted Benzoxanthenes.
Authors of publication	Saha, Satyajit; Schneider, Christoph
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	648 - 651
a	9.6557 ± 0.0002 Å
b	10.7366 ± 0.0003 Å
c	25.0366 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2595.53 ± 0.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.0425
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518772.cif
132741	2015-03-04	cif/ Adding structures of 1518772 via cif-deposit CGI script.	1518772.cif