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Acta Cryst. (2012). E68, o246  [ doi:10.1107/S1600536811054651 ]

2-Hydroxy-N,N,N-trimethyl-3-tetradecyloxypropan-1-aminium bromide

X. Wang, X. Wei and P. Du

Online 23 December 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.5 PLAT303_ALERT_2_C Full Occupancy H-Atom H6A with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H8A with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H10A with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H12A with # Connections 2 PLAT303_ALERT_2_C Full Occupancy H-Atom H14B with # Connections 2 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0110 Ang PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C5 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C16 - C17 ... 1.39 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... 0.0016
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 39 Perc. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.59 Ratio PLAT773_ALERT_2_G Check long C-C Bond in CIF: C2 -- C3 . 1.78 Ang. PLAT773_ALERT_2_G Check long C-C Bond in CIF: C3 -- C2 . 1.78 Ang. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 4 C3 -O2 -C3 4.565 1.555 1.555 24.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 14 C1 -N1 -C1 1.555 1.555 4.565 30.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 21 C1 -C1 -C2 4.565 1.555 1.555 42.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 41 C1 -C2 -C1 4.565 1.555 1.555 30.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 43 C2 -C2 -C1 4.565 1.555 1.555 42.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 48 C3 -C2 -C3 1.555 1.555 4.565 18.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 66 C3 -C3 -H3B 4.565 1.555 1.555 36.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 79 C6 -C5 -C6 1.555 1.555 4.565 27.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 97 C6 -C7 -C6 4.565 1.555 1.555 28.10 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 102 C8 -C7 -C8 1.555 1.555 4.565 31.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 122 C8 -C9 -C8 4.565 1.555 1.555 32.00 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 127 C10 -C9 -C10 1.555 1.555 4.565 31.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 147 C10 -C11 -C10 4.565 1.555 1.555 33.20 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 152 C12 -C11 -C12 1.555 1.555 4.565 30.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 172 C12 -C13 -C12 4.565 1.555 1.555 31.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 177 C14 -C13 -C14 1.555 1.555 4.565 27.70 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 199 C14 -C15 -C14 4.565 1.555 1.555 28.00 Deg. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Br PLAT793_ALERT_4_G The Model has Chirality at C2 (Verify) .... R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 27 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 21 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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