Crystallography Open Database

Information card for entry 4514910

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Structure parameters

Formula	C31 H26 N2 O2 S
Calculated formula	C31 H26 N2 O2 S
SMILES	C1=C(c2ccc(cc2)c2ccccc2)N([C@@H](Cc2ccccc2)C(=O)OC)/C(=N/c2ccccc2)S1
Title of publication	Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.
Authors of publication	Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming
Journal of publication	ACS combinatorial science
Year of publication	2019
Journal volume	21
Journal issue	4
Pages of publication	269 - 275
a	10.0749 ± 0.0003 Å
b	10.0749 ± 0.0003 Å
c	24.547 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2491.61 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514910.cif
220071	2019-10-28	cif/ Adding structures of 4514910 via cif-deposit CGI script.	4514910.cif