Synthesis and crystal structures of two purpurin derivatives: 1,4-dihy-droxy-2-propoxyanthra-quinone and 2-but-oxy-1,4-di-hydroxy-anthra-quinone.
Bosch, Eric; McClain, Emily N.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1687–1691; doi:10.1107/S2056989017014724

data_2311481
_publ_section_title
;
 Synthesis and crystal structures of two purpurin derivatives:
 1,4-dihy-droxy-2-propoxyanthra-quinone and
 2-but-oxy-1,4-di-hydroxy-anthra-quinone.
;
_journal_coeditor_code           PK2605
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1687
_journal_page_last               1691
_journal_paper_doi               10.1107/S2056989017014724
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C17 H14 O5, C2 H3 N'
_chemical_formula_moiety         'C17 H14 O5, C2 H3 N'
_chemical_formula_sum            'C19 H17 N O5'
_chemical_formula_weight         339.33
_chemical_name_systematic
;
1,4-Dihydroxy-2-propoxyanthraquinone acetonitrile monosolvate
;
_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   mixed
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_cell_angle_beta                 90.181(2)
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_cell_length_b                   9.8605(13)
_cell_length_c                   10.7410(14)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
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_cell_volume                     790.99(18)
_computing_cell_refinement
;
SMART (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
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;
XSeed (Barbour, 2001)
;
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;
SHELXL2017 (Sheldrick, 2015b)
;
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;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0215
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.253
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       'cut irregular block'
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_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0962P)^2^+0.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                2718
_reflns_number_total             3548
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.991
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_shelx_res_checksum              70874