Crystallography Open Database

Information card for entry 4035854

Preview

Coordinates	4035854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.25 H37.5 N2.5 O5 Si1.25
Calculated formula	C39 H36 N2 O4 Si
SMILES	c1(ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C1=C[C@H]3[C@@H]4[C@H]([C@]51[C@@H]2C=CC=C5[Si]3(C)C)C(=O)N(C4=O)c1ccccc1)C.c1ccccc1
Title of publication	Cascade Multiple Diels-Alder Reactions of Styrene Derivatives with Maleimide or Maleic Anhydride.
Authors of publication	Yoshioka, Shohei; Aoyama, Hiroshi; Fujioka, Hiromichi; Arisawa, Mitsuhiro
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6599 - 6606
a	9.896 ± 0.002 Å
b	12.3718 ± 0.0016 Å
c	26.501 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3244.6 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1202
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1892
Weighted residual factors for all reflections included in the refinement	0.2297
Goodness-of-fit parameter for all reflections included in the refinement	0.887
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
296814 (current)	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	4035854.cif
227266	2019-11-11	cif/ Adding structures of 4035854 via cif-deposit CGI script.	4035854.cif