Crystallography Open Database

Information card for entry 7225905

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Structure parameters

Formula	C33 H28 N2 O4 S
Calculated formula	C33 H28 N2 O4 S
SMILES	S1(=O)(=O)N(c2c(c(=O)oc3c2cccc3)[C@H]2N(c3ccccc3)C[C@H](c3ccccc3)[C@@H]12)Cc1ccc(cc1)C.S1(=O)(=O)N(c2c(c(=O)oc3c2cccc3)[C@@H]2N(c3ccccc3)C[C@@H](c3ccccc3)[C@H]12)Cc1ccc(cc1)C
Title of publication	Diastereolective synthesis of novel tetra-and pentacyclic annulated coumarino-δ-sultam pyrrolidine, pyrrolizidine, pyrrolothiazole and isoxazolidine derivatives via intramolecular 1,3-dipolar cycloadditions
Authors of publication	Ghandi, Mehdi; Zarezadeh, Nahid; Abbasi, Alireza
Journal of publication	RSC Adv.
Year of publication	2016
a	13.148 ± 0.003 Å
b	16.285 ± 0.003 Å
c	17.991 ± 0.006 Å
α	90°
β	133.17 ± 0.018°
γ	90°
Cell volume	2809.5 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0567
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225905.cif
184389	2016-07-12	cif/ Adding structures of 7225903, 7225904, 7225905 via cif-deposit CGI script.	7225905.cif