Crystallography Open Database

Information card for entry 1550835

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Structure parameters

Formula	C23 H21 Cl N2 O4 S
Calculated formula	C23 H21 Cl N2 O4 S
SMILES	S(=O)(=O)(N1CCC2=C(C1)C[C@@H]1[C@H](C2)C(=O)N(C1=O)c1ccccc1)c1ccc(Cl)cc1.S(=O)(=O)(N1CCC2=C(C1)C[C@H]1[C@@H](C2)C(=O)N(C1=O)c1ccccc1)c1ccc(Cl)cc1
Title of publication	Rhodium catalyzed cycloisomerization and tandem Diels-Alder reaction for facile access to diverse bicyclic and tricyclic heterocycles
Authors of publication	Breit, Bernhard; Zhou, Yirong; Nikbakht, Ali -; Bauer, Felix
Journal of publication	Chemical Science
Year of publication	2019
a	30.444 ± 0.009 Å
b	6.0806 ± 0.0014 Å
c	11.172 ± 0.003 Å
α	90°
β	95.156 ± 0.014°
γ	90°
Cell volume	2059.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0477
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550835.cif
214479	2019-04-04	cif/ Adding structures of 1550834, 1550835 via cif-deposit CGI script.	1550835.cif