Crystallography Open Database

Information card for entry 2007437

2007436 << 2007437 >> 2007438

Preview

Coordinates	2007437.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Benzoyl-6-(4-methoxybenzylidene)-3-phenyl-2-oxa-3-azabicyclo[3.3.0]oct-7-ene
Formula	C27 H23 N O3
Calculated formula	C27 H23 N O3
SMILES	O1N([C@H]([C@H]2[C@@H]1C=CC\2=C\c1ccc(OC)cc1)C(=O)c1ccccc1)c1ccccc1.O1N([C@@H]([C@@H]2[C@H]1C=CC\2=C\c1ccc(OC)cc1)C(=O)c1ccccc1)c1ccccc1
Title of publication	4-Benzoyl-6-(4-methoxybenzylidene)-3-phenyl-2-oxa-3-azabicyclo[3.3.0]oct-7-ene
Authors of publication	Kubicki, Marek M.; Blacque, Olivier; Djapa, Francis; Ciamala, Kabula; Vebrel, Joël
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	7
Pages of publication	1027 - 1028
a	9.542 ± 0.005 Å
b	10.327 ± 0.006 Å
c	11.857 ± 0.009 Å
α	114.41 ± 0.05°
β	90.7 ± 0.05°
γ	96.61 ± 0.05°
Cell volume	1054.6 ± 1.2 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.165
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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