Crystallography Open Database

Information card for entry 1506968

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Structure parameters

Formula	C17 H18 Br N O4
Calculated formula	C17 H18 Br N O4
SMILES	Brc1oc(cc1)[C@@H](OC(=O)c1ccccc1)C(=O)NC(C)(C)C
Title of publication	Stereochemical control of the Passerini reaction.
Authors of publication	Andreana, Peter R.; Liu, Chang C.; Schreiber, Stuart L.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4231 - 4233
a	9.4372 ± 0.0008 Å
b	20.8127 ± 0.0016 Å
c	36.61 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7190.7 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.142
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
201954 (current)	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.	1506968.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.	1506968.cif
120442	2014-07-15	cif/ Updating files of 1506967, 1506968 Original log message: Adding full bibliography for 1506967--1506968.cif.	1506968.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506968.cif
51579	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506967, 1506968 via cif-deposit CGI script.	1506968.cif