Crystallography Open Database

Information card for entry 7127338

Preview

Coordinates	7127338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 N O2
Calculated formula	C29 H23 N O2
SMILES	Oc1c(N2C(=C(C[C@@H]2c2ccccc2)C(=O)c2ccccc2)c2ccccc2)cccc1
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	7.1433 ± 0.0002 Å
b	16.4271 ± 0.0005 Å
c	18.919 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2220.03 ± 0.12 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
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	0.0455
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7127338.cif
256812	2020-09-29	cif/ Adding structures of 7127337, 7127338, 7127339, 7127340 via cif-deposit CGI script.	7127338.cif