Crystallography Open Database

Information card for entry 7153289

Preview

Coordinates	7153289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 Br N2 O7
Calculated formula	C29 H27 Br N2 O7
SMILES	Brc1ccc(cc1)[C@@H]1Oc2c([C@@H]3[C@@]1(N(=O)=O)[C@H](NC3(C(=O)OCC)C(=O)OCC)c1ccccc1)cccc2
Title of publication	Efficient kinetic resolution of racemic 3-nitro-2H-chromene derivatives catalyzed by Takemoto's organocatalyst.
Authors of publication	Xie, Jian-Wu; Fan, Li-Ping; Su, Hong; Li, Xin-Sheng; Xu, Dong-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	9
Pages of publication	2117 - 2122
a	11.2327 ± 0.0003 Å
b	10.1083 ± 0.0003 Å
c	12.0414 ± 0.0003 Å
α	90°
β	102.797 ± 0.002°
γ	90°
Cell volume	1333.26 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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