Crystallography Open Database

Information card for entry 1506312

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Structure parameters

Formula	C26 H26 N2
Calculated formula	C26 H26 N2
SMILES	N1([C@H]([C@H]1C#C)CN[C@@H](C)c1ccccc1)C(c1ccccc1)c1ccccc1
Title of publication	Synthesis of an advanced intermediate en route to the mitomycin natural products.
Authors of publication	Williams, Amie L.; Srinivasan, Jayasree M.; Johnston, Jeffrey N.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	26
Pages of publication	6047 - 6049
a	5.762 ± 0.003 Å
b	9.213 ± 0.004 Å
c	38.396 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	2038.3 ± 1.7 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
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	0.094
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506312.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506312.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506312.cif
48180	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506312 via cif-deposit CGI script.	1506312.cif