Coumarin-Appended Stable Fluorescent Self-Complementary Quadruple-Hydrogen-Bonded Molecular Duplexes.
Kheria, Sanjeev; Rayavarapu, Suresh; Kotmale, Amol S.; Shinde, Dinesh R.; Gonnade, Rajesh G.; Sanjayan, Gangadhar J.; The Journal of organic chemistry  (2017) –; doi:10.1021/acs.joc.7b01249

data_4032557
_publ_section_title
;
 Coumarin-Appended Stable Fluorescent Self-Complementary
 Quadruple-Hydrogen-Bonded Molecular Duplexes.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.7b01249
_journal_year                    2017
_chemical_formula_moiety         'C26 H35 N5 O4, C H2 Cl2'
_chemical_formula_sum            'C27 H37 Cl2 N5 O4'
_chemical_formula_weight         566.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                82.969(12)
_cell_angle_beta                 82.600(11)
_cell_angle_gamma                77.932(11)
_cell_formula_units_Z            2
_cell_length_a                   8.325(3)
_cell_length_b                   11.876(4)
_cell_length_c                   14.568(5)
_cell_measurement_reflns_used    1833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.52
_cell_volume                     1390.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12216
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.774
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.450
_refine_ls_R_factor_all          0.2252
_refine_ls_R_factor_gt           0.1561
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3956
_refine_ls_wR_factor_ref         0.4386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2642
_reflns_number_total             4825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01249_si_002.cif
_cod_data_source_block           mo_yellowcrystal_sanjiv_0m_a
_cod_original_cell_volume        1389.9(8)
_cod_database_code               4032557
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-3
_shelx_res_checksum              81025
_shelx_hkl_checksum              11715