Crystallography Open Database

Information card for entry 7159499

Preview

Coordinates	7159499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H37 N3 O2
Calculated formula	C41 H37 N3 O2
SMILES	O1[C@H]([C@@]2([C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3c1cccc3)C(=C(C#N)C#N)c1c(cccc1)C2)c1ccc(C#N)cc1.O1[C@@H]([C@]2([C@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3c1cccc3)C(=C(C#N)C#N)c1c(cccc1)C2)c1ccc(C#N)cc1
Title of publication	Regio- and diastereoselective synthesis of diverse spirocyclic indenes by cyclization with indene-dienes as two carbon building blocks.
Authors of publication	Deng, Yi-Hang; Xu, Wen-Li; Wang, Lei; Tang, Cheng-Yang; Fu, Ji-Ya; Zhang, Chuan-Bao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	33
Pages of publication	6681 - 6686
a	10.8858 ± 0.0002 Å
b	12.1164 ± 0.0002 Å
c	12.8017 ± 0.0003 Å
α	90.79 ± 0.001°
β	90.401 ± 0.001°
γ	108.749 ± 0.001°
Cell volume	1598.63 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0469
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
286186 (current)	2023-09-05	cif/ Updating files of 7159497, 7159498, 7159499 Original log message: Adding full bibliography for 7159497--7159499.cif.	7159499.cif
285392	2023-07-30	cif/ Adding structures of 7159497, 7159498, 7159499 via cif-deposit CGI script.	7159499.cif