Crystallography Open Database

Information card for entry 2006503

2006502 << 2006503 >> 2006504

Preview

Coordinates	2006503.cif
Original IUCr paper	HTML

Structure parameters

Common name	compound (1)
Chemical name	13^1^-Deoxo-17-depropionic acid-17-propionyl-phytochlorin
Formula	C33 H40 N4
Calculated formula	C33 H40 N4
SMILES	N1C2=CC3=NC(=C4CCc5c(c([nH]c45)C=C4N=C(C=C1C(=C2C)CC)C(=C4CC)C)C)C(C3C)CCC
Title of publication	Structure and Conformation of Photosynthetic Pigments and Related Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived from Chlorophyll <i>a</i>
Authors of publication	Senge, Mathias O.; Smith, Kevin M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	9
Pages of publication	1314 - 1318
a	7.875 ± 0.003 Å
b	24.756 ± 0.01 Å
c	14.582 ± 0.006 Å
α	90°
β	104.26 ± 0.03°
γ	90°
Cell volume	2755.2 ± 1.9 Å³
Cell temperature	126 ± 2 K
Ambient diffraction temperature	126 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for all reflections	0.1397
Weighted residual factors for significantly intense reflections	0.1257
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for significantly intense reflections	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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