Crystallography Open Database

Information card for entry 2003781

2003780 << 2003781 >> 2003782

Preview

Coordinates	2003781.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-methyl-4(1'-methoxy-benzyl)-1H-2,3-benzodiazepine
Formula	C18 H18 N2 O
Calculated formula	C18 H18 N2 O
SMILES	[C@H]1(C)N=NC(=Cc2ccccc12)[C@@H](OC)c1ccccc1
Title of publication	4-Substituted 1-Methyl-1<i>H</i>-2,3-benzodiazepine Compounds
Authors of publication	Blake, A. J.; Harding, M.; Sharp, J. T.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	8
Pages of publication	1621 - 1627
a	6.35 ± 0.005 Å
b	10.954 ± 0.008 Å
c	21.118 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	1469 ± 2 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for all reflections	0.1591
Weighted residual factors for significantly intense reflections	0.1379
Goodness-of-fit parameter for all reflections	1.035
Goodness-of-fit parameter for significantly intense reflections	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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