Fast & easy preparation of 3D scaffolds from methyl benzoate by a diversity oriented synthesis strategy based on Diels-Alder and ene-reactions
BROSSARD, Dominique; Retailleau, Pascal; Dumontet, Vincent; Breton, Philippe; Desrat, Sandy; Roussi, Fanny; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB01236E

data_7155674
_publ_section_title
;
 Fast &amp; easy preparation of 3D scaffolds from methyl benzoate by a
 diversity oriented synthesis strategy based on Diels-Alder and
 ene-reactions
;
_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB01236E
_journal_year                    2017
_chemical_formula_moiety         'C15 H18 O5'
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_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
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_diffrn_ambient_temperature      193(2)
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;
Crystal Chi-partial Goniometer 
;
_diffrn_measurement_device_type
;
Rigaku Rigaku mm007HF Rapid2
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,(Rigaku Higashi, 1998)'
_exptl_crystal_colour            colourless
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hot ethyl acetate'
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                999
_reflns_number_total             1494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob01236e2.cif
_cod_data_source_block           Compound_28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7155674
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              60238