Crystallography Open Database

Information card for entry 1507460

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Structure parameters

Formula	C27 H40 Br N3 O6
Calculated formula	C27 H39 Br N3 O6
SMILES	Brc1ccc(NC(=O)O[C@H]2CC[C@H](/C2=C\OC(=O)N(C(C)C)C(C)C)OC(=O)N(C(C)C)C(C)C)cc1
Title of publication	Synthesis of an Ethynyl Carbamate and Application for Enantioselective Cyclocarbolithiation
Authors of publication	Gralla, Gabriele; Wibbeling, Birgit; Hoppe, Dieter
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	13
Pages of publication	2193
a	11.468 ± 0.005 Å
b	12.686 ± 0.004 Å
c	20.298 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2953 ± 1.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.234
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
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.	1507460.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.	1507460.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507460.cif
53981	2012-04-20	cif/ Adding structures of 1507460 via cif-deposit CGI script.	1507460.cif