Crystallography Open Database

Information card for entry 4038081

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Structure parameters

Formula	C27 H28 N2 O6 S
Calculated formula	C27 H28 N2 O6 S
SMILES	S(=O)(=O)(N(C(=C\c1ccccc1)/OC(=O)NCC[C@H](O)C(=O)c1ccccc1)C)c1ccc(cc1)C
Title of publication	Synthesis of Amide Enol Carbamates and Carbonates through Cu(OTf)<sub>2</sub>-Catalyzed Reactions of Ynamides with <i>t</i>-Butyl Carbamates/Carbonates.
Authors of publication	Han, Pan; Mao, Zhuo-Ya; Li, Ming; Si, Chang-Mei; Wei, Bang-Guo; Lin, Guo-Qiang
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4740 - 4752
a	10.0988 ± 0.0002 Å
b	9.9019 ± 0.0002 Å
c	13.2271 ± 0.0003 Å
α	90°
β	97.768 ± 0.001°
γ	90°
Cell volume	1310.54 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4038081.cif
250116	2020-04-04	cif/ Updating files of 4038081, 4038082 Original log message: Adding full bibliography for 4038081--4038082.cif.	4038081.cif
249636	2020-03-24	cif/ Adding structures of 4038081 via cif-deposit CGI script.	4038081.cif