Crystallography Open Database

Information card for entry 7132069

7132068 << 7132069 >> 7132070

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Coordinates	7132069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Br N2 O5
Calculated formula	C22 H22 Br N O6
SMILES	Brc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)/C(=C/C)C(=C([C@H]3C)CC(=O)OC)C(=O)OC)cc1.Brc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)/C(=C/C)C(=C([C@@H]3C)CC(=O)OC)C(=O)OC)cc1
Title of publication	Phosphine catalyzed Rauhut−Currier reaction of γ-alkyl allenoate and trapped by Diels-Alder reaction
Authors of publication	Zhang, Juan; Hao, Wei; Chen, Ying; Wang, Zhen; Yao, Jinzhong; Yao, Weijun
Journal of publication	Chemical Communications
Year of publication	2023
a	26.095 ± 0.004 Å
b	9.3443 ± 0.0013 Å
c	21.347 ± 0.003 Å
α	90°
β	125.058 ± 0.002°
γ	90°
Cell volume	4260.9 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0648
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
285909 (current)	2023-08-31	cif/ Adding structures of 7132069 via cif-deposit CGI script.	7132069.cif