Helicity as a Steric Force: Stabilization and Helicity-Dependent Reversion of Coloredo-Quinonoid Intermediates of Helical Chromenes
Jarugu Narasimha Moorthy; Susovan Mandal; Arindam Mukhopadhyay; Subhas Samanta; Journal of the American Chemical Society 135 (2013) 6872–6884; doi:10.1021/ja312027c

data_4119715
_publ_contact_author_address
;Departmet of chemistry
Indian Institute of Technology - Kanpur
Kanpur - 208 016
INDIA
;
_publ_contact_author_email       moorthy@iitk.ac.in
_publ_contact_author_fax         +915122597436
_publ_contact_author_name        'Prof. J. N. Moorthy'
_publ_contact_author_phone       +915122597438
_publ_section_title
;
 Helicity as a Steric Force: Stabilization and Helicity-Dependent
 Reversion of Coloredo-Quinonoid Intermediates of Helical Chromenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6872
_journal_page_last               6884
_journal_paper_doi               10.1021/ja312027c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C40 H31 N O3'
_chemical_formula_sum            'C40 H31 N O3'
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_cell_length_b                   12.028
_cell_length_c                   12.075
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0682
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         28.32
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_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
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_exptl_crystal_description       cuboidal
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.485
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6742
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_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0789
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+2.4552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                4263
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312027c_si_007.cif
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