Crystallography Open Database

Information card for entry 1504729

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Structure parameters

Formula	C18 H12 Br N O5
Calculated formula	C18 H12 Br N O5
SMILES	Brc1ccc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)CN(=O)=O)cc1
Title of publication	Organocatalytic highly enantioselective Michael addition of 2-hydroxy-1,4-naphthoquinones to nitroalkenes.
Authors of publication	Zhou, Wen-Ming; Liu, Han; Du, Da-Ming
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2817 - 2820
a	9.87 ± 0.002 Å
b	8.6195 ± 0.0017 Å
c	18.694 ± 0.004 Å
α	90°
β	91.75 ± 0.03°
γ	90°
Cell volume	1589.6 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0705
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	0.608
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504729.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504729.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504729.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504729.cif
42321	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504729 via cif-deposit CGI script.	1504729.cif