#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007062
loop_
_publ_author_name
'Jha, Amitaba'
'Malhotra, Sanjay'
'Parmar, Virinder S'
'Errington, William'
_publ_section_title
;
 6-Acetyl-3,4-dihydro-2,2-dimethyl-2H-benzopyran-3,7-diyl
 Diacetate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              361
_journal_page_last               363
_journal_paper_doi               10.1107/S010827019701514X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C17 H20 O6'
_chemical_formula_weight         320.33
_chemical_name_systematic
;
 6-Acety-3,7-diacetoxy-2,2-dimethyl-2H-benzopyran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.935(3)
_cell_angle_beta                 84.163(3)
_cell_angle_gamma                79.965(3)
_cell_formula_units_Z            2
_cell_length_a                   5.5650(7)
_cell_length_b                   11.9277(14)
_cell_length_c                   12.7732(15)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.77
_cell_volume                     814.56(17)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994b)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4234
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0666P)²+0.2075P] where P = Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                2019
_reflns_number_total             2797
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm1179.cif
_cod_data_source_block           cdan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.2075P] where P = Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.2075P] where P = Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        814.6(2)
_cod_database_code               2007062
_cod_database_fobs_code          2007062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .2840(3) .57026(13) .13141(12) .0302(4) Uani d . 1 . . O
O2 .0997(3) .67606(14) .30845(12) .0331(4) Uani d . 1 . . O
O3 -.2088(4) .7156(2) .42949(16) .0648(7) Uani d . 1 . . O
O4 .1251(3) 1.03062(15) -.22757(14) .0433(5) Uani d . 1 . . O
O5 .4525(3) .83138(13) -.18433(11) .0278(4) Uani d . 1 . . O
O6 .2136(3) .80833(16) -.30801(13) .0426(5) Uani d . 1 . . O
C2 .1171(4) .5191(2) .21636(19) .0339(6) Uani d . 1 . . C
C3 -.0540(4) .6149(2) .26207(18) .0302(5) Uani d . 1 . . C
H3 -.1695 .5792 .3195 .036 Uiso calc R 1 . . H
C4 -.1979(4) .6998(2) .17656(18) .0310(5) Uani d . 1 . . C
H4A -.3313 .6640 .1578 .037 Uiso calc R 1 . . H
H4B -.2728 .7701 .2049 .037 Uiso calc R 1 . . H
C5 -.0997(4) .83377(19) .00170(18) .0283(5) Uani d . 1 . . C
H5 -.2562 .8786 .0113 .034 Uiso calc R 1 . . H
C6 .0520(4) .87245(19) -.08802(17) .0264(5) Uani d . 1 . . C
C7 .2791(4) .80093(18) -.10118(17) .0245(5) Uani d . 1 . . C
C8 .3481(4) .70066(19) -.02836(17) .0264(5) Uani d . 1 . . C
H8 .5016 .6539 -.0394 .032 Uiso calc R 1 . . H
C9 .1947(4) .66735(18) .06121(17) .0258(5) Uani d . 1 . . C
C10 -.0353(4) .73380(19) .07758(17) .0263(5) Uani d . 1 . . C
C11 -.0316(5) .4484(2) .1683(2) .0488(7) Uani d . 1 . . C
H11A -.1489 .4152 .2236 .073 Uiso calc R 1 . . H
H11B .0788 .3856 .1414 .073 Uiso calc R 1 . . H
H11C -.1200 .4989 .1090 .073 Uiso calc R 1 . . H
C12 .2824(5) .4428(2) .2987(2) .0500(7) Uani d . 1 . . C
H12A .3716 .4911 .3289 .075 Uiso calc R 1 . . H
H12B .3991 .3876 .2643 .075 Uiso calc R 1 . . H
H12C .1835 .4000 .3561 .075 Uiso calc R 1 . . H
C13 -.0034(5) .7234(2) .3932(2) .0433(7) Uani d . 1 . . C
C14 .1698(6) .7839(3) .4339(2) .0581(8) Uani d . 1 . . C
H14A .1359 .8673 .4043 .087 Uiso calc R 1 . . H
H14B .3381 .7532 .4118 .087 Uiso calc R 1 . . H
H14C .1494 .7710 .5124 .087 Uiso calc R 1 . . H
C15 -.0189(4) .98719(19) -.15939(19) .0296(5) Uani d . 1 . . C
C16 -.2741(4) 1.0526(2) -.14408(19) .0345(6) Uani d . 1 . . C
H16A -.3013 1.0675 -.0709 .052 Uiso calc R 1 . . H
H16B -.3941 1.0062 -.1559 .052 Uiso calc R 1 . . H
H16C -.2923 1.1266 -.1955 .052 Uiso calc R 1 . . H
C17 .3930(5) .84022(19) -.28802(18) .0307(5) Uani d . 1 . . C
C18 .5809(5) .8900(2) -.3651(2) .0443(7) Uani d . 1 . . C
H18A .5439 .9749 -.3777 .066 Uiso calc R 1 . . H
H18B .5819 .8638 -.4330 .066 Uiso calc R 1 . . H
H18C .7418 .8642 -.3358 .066 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C9 O1 C2 118.48(17) y
C13 O2 C3 116.12(19) y
C17 O5 C7 118.13(17) y
O1 C2 C12 104.53(19) y
O1 C2 C11 108.16(19) y
C12 C2 C11 111.8(2) ?
O1 C2 C3 109.97(18) y
C12 C2 C3 112.3(2) ?
C11 C2 C3 110.0(2) ?
O2 C3 C4 109.27(18) ?
O2 C3 C2 106.66(18) ?
C4 C3 C2 112.23(19) y
C10 C4 C3 110.88(19) y
C10 C5 C6 123.9(2) ?
C5 C6 C7 116.1(2) ?
C5 C6 C15 120.7(2) ?
C7 C6 C15 123.1(2) ?
C8 C7 O5 116.10(19) ?
C8 C7 C6 121.6(2) ?
O5 C7 C6 122.17(18) ?
C7 C8 C9 120.3(2) ?
O1 C9 C8 116.05(19) ?
O1 C9 C10 123.29(19) y
C8 C9 C10 120.6(2) ?
C5 C10 C9 117.3(2) ?
C5 C10 C4 122.0(2) ?
C9 C10 C4 120.6(2) y
O3 C13 O2 122.9(2) ?
O3 C13 C14 125.6(2) ?
O2 C13 C14 111.5(2) ?
O4 C15 C6 121.7(2) ?
O4 C15 C16 119.4(2) ?
C6 C15 C16 118.9(2) ?
O6 C17 O5 122.1(2) ?
O6 C17 C18 127.4(2) ?
O5 C17 C18 110.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 . 1.359(3) y
O1 C2 . 1.459(3) y
O2 C13 . 1.355(3) y
O2 C3 . 1.455(3) y
O3 C13 . 1.201(3) y
O4 C15 . 1.218(3) y
O5 C17 . 1.376(3) y
O5 C7 . 1.394(2) y
O6 C17 . 1.197(3) y
C2 C12 . 1.512(4) ?
C2 C11 . 1.529(3) ?
C2 C3 . 1.529(3) y
C3 C4 . 1.515(3) y
C4 C10 . 1.504(3) y
C5 C10 . 1.389(3) ?
C5 C6 . 1.399(3) ?
C6 C7 . 1.412(3) ?
C6 C15 . 1.491(3) ?
C7 C8 . 1.375(3) ?
C8 C9 . 1.387(3) ?
C9 C10 . 1.404(3) ?
C13 C14 . 1.491(4) ?
C15 C16 . 1.511(3) ?
C17 C18 . 1.476(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C9 O1 C2 C12 -161.3(2) ?
C9 O1 C2 C11 79.5(2) ?
C9 O1 C2 C3 -40.6(3) y
C13 O2 C3 C4 88.6(2) ?
C13 O2 C3 C2 -149.9(2) ?
O1 C2 C3 O2 -62.4(2) ?
C12 C2 C3 O2 53.5(2) ?
C11 C2 C3 O2 178.61(19) ?
O1 C2 C3 C4 57.2(2) y
C12 C2 C3 C4 173.16(19) ?
C11 C2 C3 C4 -61.8(3) ?
O2 C3 C4 C10 73.3(2) ?
C2 C3 C4 C10 -44.8(3) y
C10 C5 C6 C7 2.3(3) ?
C10 C5 C6 C15 -173.3(2) ?
C17 O5 C7 C8 120.0(2) ?
C17 O5 C7 C6 -64.1(3) ?
C5 C6 C7 C8 -1.5(3) ?
C15 C6 C7 C8 174.00(19) ?
C5 C6 C7 O5 -177.15(18) ?
C15 C6 C7 O5 -1.7(3) ?
O5 C7 C8 C9 175.58(18) ?
C6 C7 C8 C9 -0.4(3) ?
C2 O1 C9 C8 -169.12(18) ?
C2 O1 C9 C10 12.7(3) ?
C7 C8 C9 O1 -176.71(18) ?
C7 C8 C9 C10 1.6(3) ?
C6 C5 C10 C9 -1.2(3) ?
C6 C5 C10 C4 175.9(2) ?
O1 C9 C10 C5 177.31(19) ?
C8 C9 C10 C5 -0.8(3) ?
O1 C9 C10 C4 0.2(3) y
C8 C9 C10 C4 -177.94(19) ?
C3 C4 C10 C5 -160.2(2) ?
C3 C4 C10 C9 16.7(3) y
C3 O2 C13 O3 0.5(4) ?
C3 O2 C13 C14 -179.9(2) ?
C5 C6 C15 O4 168.4(2) ?
C7 C6 C15 O4 -6.8(3) ?
C5 C6 C15 C16 -9.7(3) ?
C7 C6 C15 C16 175.09(19) ?
C7 O5 C17 O6 -9.9(3) ?
C7 O5 C17 C18 171.45(19) ?
