Crystallography Open Database

Information card for entry 1573463

Preview

Coordinates	1573463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N O2 S
Calculated formula	C24 H17 N O2 S
SMILES	S1(=O)[C@]23C(=Nc4c1cccc4)c1c(C(=O)[C@@H]3C[C@H]2c2ccccc2)cccc1
Title of publication	Regio- and diastereoselective synthesis of cyclobutylated phenothiazines <i>via</i> [2 + 2] photocycloaddition: demonstrating wavelength-gated cycloreversion inside live cells.
Authors of publication	Sharangi, Sanhati; Chakraborty, Barsha; Jha, Raushan Kumar; Mandal, Swarnadeep; Koner, Apurba Lal; Kumar, Sangit
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	2
Pages of publication	709 - 720
a	7.3105 ± 0.0008 Å
b	9.5818 ± 0.001 Å
c	26.479 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1854.8 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 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	0.1755
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	0.9935
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
298121 (current)	2025-03-04	cif/ Updating files of 1573456, 1573457, 1573458, 1573459, 1573460, 1573461, 1573462, 1573463 Original log message: Adding full bibliography for 1573456--1573463.cif.	1573463.cif
296860	2024-12-14	cif/ Adding structures of 1573456, 1573457, 1573458, 1573459, 1573460, 1573461, 1573462, 1573463 via cif-deposit CGI script.	1573463.cif