Synthesis of Naphthalene Amino Esters by the Blaise Reaction of o-Alkynylarenenitriles.
Sakthivel, Karuppusamy; Srinivasan, Kannupal; The Journal of organic chemistry 79 (2014) 3244–3248; doi:10.1021/jo500137m

data_4029250
_publ_section_title
;
 Synthesis of Naphthalene Amino Esters by the Blaise Reaction of
 o-Alkynylarenenitriles.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3244
_journal_page_last               3248
_journal_paper_doi               10.1021/jo500137m
_journal_volume                  79
_journal_year                    2014
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
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_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.868
_diffrn_radiation_type           MoK\a
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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^)+(0.0659P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo500137m_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029250.cif.

2020-08-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C2.58 H2.45 N0.13 O0.39'
_cod_original_formula_units_Z    62
_cod_original_formula_weight     41.47
_cod_database_code               4029250
_shelxl_version_number           2013-4
_shelx_res_checksum              84940
_shelx_hkl_checksum              17922