Crystallography Open Database

Information card for entry 7126917

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Structure parameters

Formula	C29 H29 Br N2 O6 S
Calculated formula	C29 H29 Br N2 O6 S
SMILES	N1([C@H]2ON([C@@H](C[C@@H]1Cc1ccc(cc1)OC)C=C2Br)C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Synthesis and hetero-Diels-Alder reactions of enantiomerically pure dihydro-1<i>H</i>-azepines.
Authors of publication	Craig, Donald; Spreadbury, Samuel R. J.; White, Andrew J. P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	68
Pages of publication	9803 - 9806
a	8.2726 ± 0.0002 Å
b	8.1657 ± 0.0002 Å
c	20.9582 ± 0.0009 Å
α	90°
β	94.621 ± 0.003°
γ	90°
Cell volume	1411.16 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0485
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7126917.cif
256013	2020-09-06	cif/ Updating files of 7126916, 7126917, 7126918, 7126919 Original log message: Adding full bibliography for 7126916--7126919.cif.	7126917.cif
254292	2020-07-15	cif/ Adding structures of 7126916, 7126917, 7126918, 7126919 via cif-deposit CGI script.	7126917.cif