Crystal structure of 1-methoxypyrene
Morales-Espinoza, Eric G.; Rivera, Ernesto; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 71 (2015) o210–o211; doi:10.1107/S2056989015003783

data_2240467
_publ_section_title
;
 Crystal structure of 1-methoxypyrene
;
_journal_coeditor_code           SU5089
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o210
_journal_page_last               o211
_journal_paper_doi               10.1107/S2056989015003783
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H12 O'
_chemical_formula_moiety         'C17 H12 O'
_chemical_formula_sum            'C17 H12 O'
_chemical_formula_weight         232.27
_chemical_name_systematic
;
1-Methoxypyrene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.4163(15)
_cell_length_b                   15.8838(15)
_cell_length_c                   13.5669(13)
_cell_measurement_reflns_used    8039
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.33
_cell_volume                     3537.6(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and DIAMOND (Brandenburg, 2006)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15159
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.282
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.167
_refine_ls_extinction_coef       0.0054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0923P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                3664
_reflns_number_total             5670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5089sup1.cif
_cod_data_source_block           I
_cod_database_code               2240467
_cod_database_fobs_code          2240467
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              62766
_shelx_res_checksum              89069