Use of the Nascent Isocyclic Ring to Anchor Assembly of the Full Skeleton of Model Chlorophylls
Wang, Pengzhi; Lu, Futai; Lindsey, Jonathan S.; The Journal of Organic Chemistry  (2019) –; doi:10.1021/acs.joc.9b02770

data_4037745
_publ_section_title
;
 Use of the Nascent Isocyclic Ring to Anchor Assembly of the Full Skeleton
 of Model Chlorophylls
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02770
_journal_year                    2019
_chemical_formula_moiety         'C13 H13 N O'
_chemical_formula_sum            'C13 H13 N O'
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_space_group_name_Hall           '-P 2yn'
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_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
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_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.2059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                3626
_reflns_number_total             4649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02770_si_003.cif
_cod_data_source_block           rds726
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               4037745
_shelx_res_checksum              5265
_shelx_hkl_checksum              42516