Crystallography Open Database

Information card for entry 4020615

4020614 << 4020615 >> 4020616

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Coordinates	4020615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 N O S
Calculated formula	C18 H21 N O S
SMILES	S=C(N[C@H](c1ccccc1)[C@H]([C@H](O)C)C)c1ccccc1.S=C(N[C@@H](c1ccccc1)[C@@H]([C@@H](O)C)C)c1ccccc1
Title of publication	N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening of Oxiranes with Thioamide Dianions and Applications as Key Intermediates Leading to Stereochemically Defined 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
Authors of publication	Toshiaki Murai; Hiroaki Sano; Hiroyasu Kawai; Hideo Aso; Fumitoshi Shibahara
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	8148 - 8153
a	17.946 ± 0.009 Å
b	9.44 ± 0.004 Å
c	20.057 ± 0.01 Å
α	90°
β	95.968 ± 0.006°
γ	90°
Cell volume	3379 ± 2 Å³
Cell temperature	193.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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