Crystallography Open Database

Information card for entry 1555491

Preview

Coordinates	1555491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 N O4 S
Calculated formula	C23 H29 N O4 S
SMILES	COc1ccc2c(c1)CC[NH+]1[C@@H]2[C@H]2CC[C@H](C2)C1.Cc1ccc(cc1)S(=O)(=O)[O-].COc1ccc2c(c1)CC[NH+]1[C@H]2[C@@H]2CC[C@@H](C2)C1.Cc1ccc(cc1)S(=O)(=O)[O-]
Title of publication	Oxidative Rearrangement via in Situ Generated N-Chloroamine: Synthesis of Fused Tetrahydroisoquinolines.
Authors of publication	Murai, Kenichi; Matsuura, Kei; Aoyama, Hiroshi; Fujioka, Hiromichi
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1314 - 1317
a	9.523 ± 0.0001 Å
b	9.6405 ± 0.0017 Å
c	11.7824 ± 0.0003 Å
α	83.18 ± 0.04°
β	76.85 ± 0.03°
γ	71.05 ± 0.04°
Cell volume	995.1 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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.	1555491.cif
238786	2019-11-24	cif/ Adding structures of 1555491 via cif-deposit CGI script.	1555491.cif