Crystallography Open Database

Information card for entry 7127340

Preview

Coordinates	7127340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 N O S
Calculated formula	C29 H23 N O S
SMILES	S1[C@@]2(N([C@H](C[C@@H]2C(=O)c2ccccc2)c2ccccc2)c2ccccc12)c1ccccc1
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	10.0966 ± 0.0005 Å
b	16.0127 ± 0.0008 Å
c	27.6462 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4469.7 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0336
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7127340.cif
260714	2021-01-07	cif/ Updating files of 7127337, 7127338, 7127339, 7127340 Original log message: Adding full bibliography for 7127337--7127340.cif.	7127340.cif
256812	2020-09-29	cif/ Adding structures of 7127337, 7127338, 7127339, 7127340 via cif-deposit CGI script.	7127340.cif