Crystallography Open Database

Information card for entry 1503207

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Structure parameters

Formula	C10 H10 Br2 Cl3 N O2
Calculated formula	C10 H10 Br2 Cl3 N O2
SMILES	Brc1n2c(cc1Br)[C@@](O)(C(Cl)(Cl)Cl)[C@H](CO)[C@H]2C
Title of publication	Organocatalytic asymmetric synthesis of chiral pyrrolizines by cascade conjugate addition-aldol reactions.
Authors of publication	Bae, Ju-Yeon; Lee, Hyo-Jun; Youn, Seok-Ho; Kwon, Su-Hyun; Cho, Chang-Woo
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4352 - 4355
a	8.573 ± 0.0004 Å
b	9.9838 ± 0.0004 Å
c	16.5361 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1415.34 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0716
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1503207.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.	1503207.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503207.cif
37092	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503207 via cif-deposit CGI script.	1503207.cif