Synthetic transformation of 1,3-diarylisobenzofuran-DMAD adducts: a facile preparation of tri-substituted α-naphthols.
Karunakaran, Jayachandran; Nandakumar, Meganathan; Senthil Kumar, Natarajan; Mohanakrishnan, Arasambattu K.; Organic & biomolecular chemistry 14 (2016) 4247–4259; doi:10.1039/c6ob00628k

data_7155063
_publ_section_title
;
 Synthetic transformation of 1,3-diarylisobenzofuran-DMAD adducts: a
 facile preparation of tri-substituted \a-naphthols.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4247
_journal_page_last               4259
_journal_paper_doi               10.1039/c6ob00628k
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 O6'
_chemical_formula_sum            'C28 H24 O6'
_chemical_formula_weight         456.47
_chemical_name_systematic
; 
2,3-dimethyl 4-(4-methoxyphenyl)-2-(4-methylphenyl)
-1-oxo-1,2-dihydronapthalene-2,3-dicarboxylate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-15 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.9900(10)
_cell_angle_beta                 94.6790(10)
_cell_angle_gamma                101.089(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5256(2)
_cell_length_b                   10.2095(3)
_cell_length_c                   15.6299(4)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.31
_cell_volume                     1170.07(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (BRUKER, 2008)'
_computing_data_reduction        'SAINT (BRUKER, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Axs Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.1453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                3600
_reflns_number_total             4611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ob00628k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7155063--7155067.cif.
;
_cod_original_cell_volume        1170.06(6)
_cod_database_code               7155063