Crystallography Open Database

Information card for entry 4027077

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Structure parameters

Formula	C27 H23 Br Cl2 N2 O3
Calculated formula	C27 H23 Br Cl2 N2 O3
SMILES	C1(=O)c2ccccc2[C@]2(c3cc(c(cc3CCN12)OC)OC)c1c[nH]c2ccc(cc12)Br.C(Cl)Cl
Title of publication	Brønsted Acid Catalyzed Enantioselective α-Amidoalkylation in the Synthesis of Isoindoloisoquinolines
Authors of publication	Eider Aranzamendi; Nuria Sotomayor; Esther Lete
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2986 - 2991
a	8.7283 ± 0.0001 Å
b	12.0028 ± 0.0002 Å
c	23.2475 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2435.5 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0406
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027077.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027077.cif
81145	2013-04-14	cif/ Adding structures of 4027077 via cif-deposit CGI script.	4027077.cif