Crystallography Open Database

Information card for entry 2002985

2002984 << 2002985 >> 2002986

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Coordinates	2002985.cif
Original IUCr paper	HTML

Structure parameters

Formula	C17 H22 N2 O3
Calculated formula	C17 H22 N2 O3
SMILES	O1[C@H](C(=O)N(C[C@@H]2CCCC[C@@H]12)C(=O)Nc1ccccc1)C.O1[C@@H](C(=O)N(C[C@H]2CCCC[C@H]12)C(=O)Nc1ccccc1)C
Title of publication	Topological Description of Pseudosymmetries in <i>trans</i>-2,3,4,5,5a,6,7,8,9,9a-Decahydro-2-methyl-4-phenylaminocarbonylbenzo[<i>f</i>][1,4]oxazepin-3-one and Other Structures which Crystallize in Space Group <i>P</i>-1 with <i>Z</i> = 8
Authors of publication	Kálmán, A.; Argay, Gy.
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	6
Pages of publication	877 - 888
a	10.5 ± 0.004 Å
b	11.617 ± 0.003 Å
c	28.622 ± 0.003 Å
α	83.15 ± 0.02°
β	83.41 ± 0.02°
γ	68.48 ± 0.02°
Cell volume	3215.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.111
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for all reflections	0.1631
Weighted residual factors for significantly intense reflections	0.1137
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for significantly intense reflections	0.978
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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