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Acta Cryst. (2011). E67, o402  [ doi:10.1107/S1600536811001231 ]

(-)-Crebanine

T. Duangthongyou, A. Makarasen, S. Techasakul, N. Chimnoi and S. Siripaisarnpipat

Online 15 January 2011


Key indicators

checkCIF/PLATON results

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Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C30 PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 131.00 A   3 PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.10 Sigma
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.105 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.19 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.60 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C10 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 27 PLAT234_ALERT_4_C Large Hirshfeld Difference C5 -- C6 .. 0.16 Ang. PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 76 PLAT922_ALERT_1_C wR2 * 100.0 in the CIF and FCF Differ by ....... 0.15 PLAT927_ALERT_1_C Reported and Calculated wR2 * 100.0 Differ by . 0.22
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.28 From the CIF: _reflns_number_total 5054 Count of symmetry unique reflns 5172 Completeness (_total/calc) 97.72% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.10 PLAT791_ALERT_4_G Note: The Model has Chirality at C7 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C27 (Verify) R
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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