Two polymorphs of 2-(prop-2-yn-1-yloxy)naphthalene-1,4-dione: solvent-dependent crystallization
Melo Ottoni, Flaviano; Isidório, Raquel Geralda; Alves, Ricardo José; Speziali, Nivaldo Lúcio; Acta Crystallographica Section E 74 (2018) 1731–1734; doi:10.1107/S2056989018015438

data_2242727
_publ_section_title
;
 Two polymorphs of 2-(prop-2-yn-1-yloxy)naphthalene-1,4-dione:
 solvent-dependent crystallization
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1731
_journal_page_last               1734
_journal_paper_doi               10.1107/S2056989018015438
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H8 O3'
_chemical_formula_moiety         'C13 H8 O3'
_chemical_formula_sum            'C13 H8 O3'
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_chemical_name_systematic
;
2-(Prop-2-yn-1-yloxy)naphthalene-1,4-dione
;
_space_group_crystal_system      triclinic
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_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   geom
_atom_sites_solution_primary     dual
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_cell_angle_gamma                83.018(12)
_cell_formula_units_Z            2
_cell_length_a                   3.9906(6)
_cell_length_b                   11.6943(16)
_cell_length_c                   12.3413(16)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3290
_cell_measurement_theta_min      3.2140
_cell_volume                     509.69(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015<i>b</i>)
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_computing_structure_solution
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<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
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_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -16
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_diffrn_source                   'fine-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2503
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_refine_ls_R_factor_gt           0.0638
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                923
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Triclinic
_cod_database_code               2242727
_shelx_res_checksum              66542