Crystallography Open Database

Information card for entry 1545237

Preview

Coordinates	1545237.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'trans-3-Methyl-4-oxo-2-phenyl-2,3,4,5-tetrahydro-1H-benzo[d] azepine-1-carboxylic acid'
Formula	C18 H17 N O3
Calculated formula	C18 H17 N O3
SMILES	C1(=O)Cc2c([C@@H]([C@@H](c3ccccc3)N1C)C(=O)O)cccc2.C1(=O)Cc2c([C@H]([C@H](c3ccccc3)N1C)C(=O)O)cccc2
Title of publication	Beyond the Five and Six: Evaluation of Seven-Membered Cyclic Anhydrides in the Castagnoli-Cushman Reaction.
Authors of publication	Adamovskyi, Mykhailo I.; Ryabukhin, Sergey V.; Sibgatulin, Dmitriy A.; Rusanov, Eduard; Grygorenko, Oleksandr O.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	130 - 133
a	20.629 ± 0.005 Å
b	9.174 ± 0.0019 Å
c	16.177 ± 0.004 Å
α	90°
β	103.101 ± 0.006°
γ	90°
Cell volume	2981.8 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191329 (current)	2017-02-04	cif/ Adding structures of 1545237 via cif-deposit CGI script.	1545237.cif