Crystallography Open Database

Information card for entry 1555355

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Structure parameters

Formula	C24 H24 Br N O4
Calculated formula	C24 H24 Br N O4
SMILES	Brc1cc(ccc1)C[C@]1(C(=O)[C@@H]2[C@@H](N[C@H](C(=O)OCC)[C@@H]2C1=O)c1ccccc1)C
Title of publication	Silver(I)-Ferrophox Catalyzed Enantioselective Desymmetrization of Cyclopentenedione: Synthesis of Highly Substituted Bicyclic Pyrrolidines.
Authors of publication	Das, Tapas; Saha, Prasenjit; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	5088 - 5091
a	6.6742 ± 0.0015 Å
b	12.874 ± 0.003 Å
c	25.688 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2207.2 ± 0.8 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1257
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	1555355.cif
238541	2019-11-24	cif/ Adding structures of 1555355 via cif-deposit CGI script.	1555355.cif