Crystallography Open Database

Information card for entry 7127339

Preview

Coordinates	7127339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 N O S
Calculated formula	C29 H23 N O S
SMILES	S1c2c(N3[C@@H](c4ccccc4)C[C@@H](C(=O)c4ccccc4)[C@]13c1ccccc1)cccc2
Title of publication	Lewis acid catalysed asymmetric cascade reaction of cyclopropyl ketones: concise synthesis of pyrrolobenzothiazoles.
Authors of publication	Chang, Fenzhen; Shen, Bin; Wang, Sijing; Lin, Lili; Feng, Xiaoming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13429 - 13432
a	9.7976 ± 0.0015 Å
b	8.723 ± 0.0009 Å
c	14.089 ± 0.002 Å
α	90°
β	110.142 ± 0.005°
γ	90°
Cell volume	1130.5 ± 0.3 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.142
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
260714 (current)	2021-01-07	cif/ Updating files of 7127337, 7127338, 7127339, 7127340 Original log message: Adding full bibliography for 7127337--7127340.cif.	7127339.cif
256812	2020-09-29	cif/ Adding structures of 7127337, 7127338, 7127339, 7127340 via cif-deposit CGI script.	7127339.cif