Crystallography Open Database

Information card for entry 4026285

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Structure parameters

Formula	C23 H19 Br2 N3 O
Calculated formula	C23 H19 Br2 N3 O
SMILES	Brc1ccc(cc1)/C=C\1C2=C(CN(C)C1)[C@H](C(=C(O2)N)C#N)c1ccc(Br)cc1
Title of publication	Organocatalytic Conjugate Addition of Malononitrile to Conformationally Restricted Dienones
Authors of publication	Zhi-Peng Hu; Chun-Liang Lou; Jin-Jia Wang; Chun-Xia Chen; Ming Yan
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3797 - 3804
a	10.025 ± 0.0001 Å
b	6.6166 ± 0.0001 Å
c	15.4445 ± 0.0002 Å
α	90°
β	90.983 ± 0.001°
γ	90°
Cell volume	1024.3 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0203
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 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.	4026285.cif
178441	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 4/02/62.	4026285.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026285.cif
38637	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026285 via cif-deposit CGI script.	4026285.cif