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Acta Cryst. (2013). E69, o129  [ doi:10.1107/S1600536812050957 ]

2-[4-(Morpholin-4-ylmethyl)phenyl]benzonitrile

G. Y. Meti, R. R. Kamble, A. J. Ravi, H. K. Arunkashi and H. C. Devarajegowda


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Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5752 PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 24.13 Deg. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.978 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 -- C21 .. 6.3 su PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.575 52
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H19 N2 O1 Atom count from the _atom_site data: C18 H18 N2 O1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C18 H19 N2 O TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 72.00 72.00 0.00 H 76.00 72.00 4.00 N 8.00 8.00 0.00 O 4.00 4.00 0.00 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C16 - C21 ... 1.44 Ang. PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 38 C17 -C16 -C21 -N3 -25.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 C15 -C16 -C21 -N3 152.00 3.00 1.555 1.555 1.555 1.555 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 55 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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