Crystallography Open Database

Information card for entry 1554378

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Structure parameters

Formula	C24 H26 N2 O3
Calculated formula	C24 H26 N2 O3
SMILES	O=C1N(N=C2[C@@H]([C@@H]1c1ccc(cc1)C)CCc1ccccc21)C(=O)OC(C)(C)C
Title of publication	An isothiourea-catalyzed asymmetric formal [4 + 2] cycloaddition of in situ generated azoalkenes with C1 ammonium enolates
Authors of publication	Zhang, Zi-Jing; Song, Jin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	17
Pages of publication	2578
a	10.2146 ± 0.0004 Å
b	11.7243 ± 0.0005 Å
c	10.2644 ± 0.0004 Å
α	90°
β	119.315 ± 0.002°
γ	90°
Cell volume	1071.84 ± 0.08 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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