Crystallography Open Database

Information card for entry 7119785

7119784 << 7119785 >> 7119786

Preview

Coordinates	7119785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H29 N O
Calculated formula	C35 H29 N O
SMILES	N1(c2ccccc2[C@@H]([C@H]1c1ccccc1)C=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.N1(c2ccccc2[C@H]([C@@H]1c1ccccc1)C=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
Title of publication	Tertiary amine self-catalyzed intramolecular Csp3-H functionalization with in situ generated allenes for the formation of 3-alkenyl indolines.
Authors of publication	Zhao, Yulei; Xu, Murong; Zheng, Zhong; Yuan, Yang; Li, Yanzhong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	26
Pages of publication	3721 - 3724
a	6.3044 ± 0.0009 Å
b	10.7952 ± 0.0015 Å
c	20.613 ± 0.003 Å
α	77.669 ± 0.004°
β	88.541 ± 0.003°
γ	75.011 ± 0.003°
Cell volume	1323.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
194968 (current)	2017-04-05	cif/ Updating files of 7119785 Original log message: Adding full bibliography for 7119785.cif.	7119785.cif
194138	2017-03-10	cif/ Adding structures of 7119785 via cif-deposit CGI script.	7119785.cif