Crystallography Open Database

Information card for entry 4038070

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Structure parameters

Formula	C27 H25 F N4 O2 S
Calculated formula	C27 H25 F N4 O2 S
SMILES	S(=O)(=O)(NCC(c1cccc2c1N(c1ncccn1)CC2)c1ccc(F)cc1)c1ccc(cc1)C
Title of publication	Cp*Co(III)-Catalyzed C-7 C-C Coupling of Indolines with Aziridines: Merging C-H Activation and Ring Opening.
Authors of publication	De, Pinaki Bhusan; Atta, Sayan; Pradhan, Sourav; Banerjee, Sonbidya; Shah, Tariq A.; Punniyamurthy, Tharmalingam
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4785 - 4794
a	15.9019 ± 0.0011 Å
b	15.189 ± 0.001 Å
c	9.7547 ± 0.0004 Å
α	90°
β	95.855 ± 0.006°
γ	90°
Cell volume	2343.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1295
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1685
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038070.cif
250100	2020-04-04	cif/ Updating files of 4038070 Original log message: Adding full bibliography for 4038070.cif.	4038070.cif
249509	2020-03-19	cif/ Adding structures of 4038070 via cif-deposit CGI script.	4038070.cif