Crystallography Open Database

Information card for entry 4123277

Preview

Coordinates	4123277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 N O3 S
Calculated formula	C32 H29 N O3 S
SMILES	S(=O)(=O)(N1[C@H]2[C@@H]1c1ccccc1[C@H]([C@@H]2c1ccc(cc1)C)C(=O)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Organocatalytic enantio- and diastereoselective synthesis of 1,2-dihydronaphthalenes from isobenzopyrylium ions.
Authors of publication	Qian, Hui; Zhao, Wanxiang; Wang, Zhaobin; Sun, Jianwei
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	560 - 563
a	8.33405 ± 0.00008 Å
b	11.10306 ± 0.00009 Å
c	27.9805 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2589.13 ± 0.04 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 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	0.0246
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123277.cif
130644	2015-02-04	cif/ Updating files of 4123277 Original log message: Adding full bibliography for 4123277.cif.	4123277.cif
129856	2015-01-17	cif/ Adding structures of 4123277 via cif-deposit CGI script.	4123277.cif