Crystallography Open Database

Information card for entry 4514357

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Structure parameters

Formula	C30 H27 Br N2 O
Calculated formula	C30 H27 Br N2 O
SMILES	Brc1ccc([C@H]([C@H]2N(CCc3c2cccc3)c2ccccc2)C(=O)NCc2ccccc2)cc1.Brc1ccc([C@@H]([C@@H]2N(CCc3c2cccc3)c2ccccc2)C(=O)NCc2ccccc2)cc1
Title of publication	Isothiourea-Catalyzed Enantioselective Addition of 4-Nitrophenyl Esters to Iminium Ions
Authors of publication	Arokianathar, Jude N.; Frost, Aileen B.; Slawin, Alexandra M. Z.; Stead, Darren; Smith, Andrew D.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1153
a	9.92477 ± 0.00006 Å
b	18.1707 ± 0.00013 Å
c	27.0531 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	4878.76 ± 0.05 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4514357.cif
206125	2018-02-04	cif/ Updating files of 4514357, 4514358 Original log message: Adding full bibliography for 4514357--4514358.cif.	4514357.cif
205129	2018-01-13	cif/ Adding structures of 4514357 via cif-deposit CGI script.	4514357.cif