Crystallography Open Database

Information card for entry 1503841

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Structure parameters

Formula	C23 H18 Br Cl N2 O4
Calculated formula	C23 H18 Br Cl N2 O4
SMILES	Brc1ccc(NC(=O)C[C@@H]2[C@@H](N(=O)=O)[C@@H](Oc3ccccc23)c2ccc(Cl)cc2)cc1
Title of publication	Catalytic asymmetric oxa-Michael-Michael cascade for facile construction of chiral chromans via an aminal intermediate.
Authors of publication	Zu, Liansuo; Zhang, Shilei; Xie, Hexin; Wang, Wei
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1627 - 1630
a	8.7885 ± 0.0007 Å
b	5.201 ± 0.0005 Å
c	23.5047 ± 0.0019 Å
α	90°
β	98.753 ± 0.005°
γ	90°
Cell volume	1061.86 ± 0.16 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	1503841.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.	1503841.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503841.cif
39130	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503841 via cif-deposit CGI script.	1503841.cif