Crystallography Open Database

Information card for entry 1520636

1520635 << 1520636 >> 1520637

Preview

Coordinates	1520636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 N2 S2
Calculated formula	C29 H32 N2 S2
SMILES	S=C1N(C(c2ccccc2)c2ccccc2)CCC[C@@H]1[C@@H](c1ccccc1)CC(=S)N(C)C
Title of publication	Direct Catalytic Asymmetric Conjugate Addition of Saturated and Unsaturated Thioamides.
Authors of publication	Majumdar, Nilanjana; Saito, Akira; Yin, Liang; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3362 - 3365
a	10.39896 ± 0.00019 Å
b	9.11807 ± 0.00017 Å
c	13.7409 ± 0.0003 Å
α	90°
β	108.291 ± 0.008°
γ	90°
Cell volume	1237.06 ± 0.07 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140263 (current)	2015-07-05	cif/ Updating files of 1520635, 1520636 Original log message: Adding full bibliography for 1520635--1520636.cif.	1520636.cif
139531	2015-06-24	cif/ Adding structures of 1520636 via cif-deposit CGI script.	1520636.cif