Effects of the benzoxazole group on green fluorescent protein chromophore crystal structure and solid state photophysics
Abdelhamid Ghodbane; W. Brett Fellows; John R. Bright; Debashree Ghosh; Nathalie Saffon; Laren M. Tolbert; Suzanne Fery-Forgues; Kyril M. Solntsev; Journal of Materials Chemistry C 4 (2016) 2793–2801; doi:10.1039/C5TC03776J

data_7234631
_publ_section_title
;
 Effects of the benzoxazole group on green fluorescent protein chromophore
 crystal structure and solid state photophysics
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2793
_journal_page_last               2801
_journal_paper_doi               10.1039/C5TC03776J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C19 H15 N3 O2'
_chemical_formula_weight         317.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                88.586(11)
_cell_angle_beta                 88.421(12)
_cell_angle_gamma                89.548(11)
_cell_formula_units_Z            4
_cell_length_a                   7.558(2)
_cell_length_b                   13.561(3)
_cell_length_c                   14.948(4)
_cell_measurement_reflns_used    2489
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.73
_cell_volume                     1531.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2019
_diffrn_reflns_av_unetI/netI     0.2152
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23625
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_min         5.105
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXs)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.1283
_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^)+(0.1503P)^2^+5.0069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2928
_refine_ls_wR_factor_ref         0.3620
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2097
_reflns_number_total             4959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-2793.cif
_cod_data_source_block           1
_cod_database_code               7234631
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014/6
_shelx_res_checksum              30683
_shelx_hkl_checksum              95756