Crystallography Open Database

Information card for entry 7156486

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Coordinates	7156486.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2j
Chemical name	N-Phenyl-N'-benzyl-6-phenyl-2-iminotetrahydro-1,3-thiazin-4-one
Formula	C23 H20 N2 O S
Calculated formula	C23 H20 N2 O S
Title of publication	Umpolung cyclization reaction of N-cinnamoylthioureas in the presence of DBU.
Authors of publication	Saito, Rei; Uemura, Naohiro; Ishikawa, Hiroki; Magara, Akina; Yoshida, Yasushi; Mino, Takashi; Kasashima, Yoshio; Sakamoto, Masami
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	42
Pages of publication	7910 - 7919
a	13.613 ± 0.002 Å
b	5.3251 ± 0.0009 Å
c	26.026 ± 0.004 Å
α	90°
β	95.958 ± 0.003°
γ	90°
Cell volume	1876.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
230685 (current)	2019-11-17	cif/ Updating files of 7156480, 7156481, 7156482, 7156483, 7156484, 7156485, 7156486 Original log message: Adding full bibliography for 7156480--7156486.cif.	7156486.cif
211316	2018-10-04	cif/ Adding structures of 7156480, 7156481, 7156482, 7156483, 7156484, 7156485, 7156486 via cif-deposit CGI script.	7156486.cif