Study of naphthopyran derivatives: structure and photochromic properties in solution and in polymer film
Shi, Linqi; Sun, Zipei; Tian, Jiajie; Huang, Yaodong; Meng, Jiben; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621005969

data_2022392
_publ_section_title
;
 Study of naphthopyran derivatives: structure and photochromic properties
 in solution and in polymer film
;
_journal_coeditor_code           CU3171
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621005969
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C33 H22 O'
_chemical_formula_moiety         'C33 H22 O'
_chemical_formula_sum            'C33 H22 O'
_chemical_formula_weight         434.50
_chemical_name_systematic
;
3,3-Bis(naphthalen-1-yl)-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                80.865(16)
_cell_angle_beta                 73.669(19)
_cell_angle_gamma                82.30(2)
_cell_formula_units_Z            2
_cell_length_a                   9.990(3)
_cell_length_b                   10.700(4)
_cell_length_c                   11.016(4)
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     1110.7(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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;
SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
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_diffrn_reflns_theta_full        25.242
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_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.2
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_refine_ls_number_reflns         5265
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_refine_ls_R_factor_gt           0.0404
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.991
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